ISDA: 9SXU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRS

IUPAC Name: (2~{R})-2-(3-chlorophenyl)-2-oxidanyl-~{N}-[5-(5-thiophen-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1~{H}-pyrazol-3-yl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)Nc1cc(-c2c[nH]c3ncc(-c4ccsc4)cc23)[nH]n1

InChI: InChI=1S/C22H17N5OS/c28-21(8-14-4-2-1-3-5-14)25-20-10-19(26-27-20)18-12-24-22-17(18)9-16(11-23-22)15-6-7-29-13-15/h1-7,9-13H,8H2,(H,23,24)(H2,25,26,27,28)

InChI Key: SAVPDDACDCBDOH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H16 Cl N5 O2 S

Molecular weight: 449.913

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-2-(3-chlorophenyl)-2-oxidanyl-~{N}-[5-(5-thiophen-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1~{H}-pyrazol-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H16ClN5O2S/c23-15-3-1-2-12(6-15)20(29)22(30)26-19-8-18(27-28-19)17-10-25-21-16(17)7-14(9-24-21)13-4-5-31-11-13/h1-11,20,29H,(H,24,25)(H2,26,27,28,30)/t20-/m1/s1
InChIKey	InChI	1.06	WKLFFMDKCNLCJD-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H](C(=O)Nc1cc([nH]n1)c2c[nH]c3ncc(cc23)c4cscc4)c5cccc(Cl)c5
SMILES	CACTVS	3.385	O[CH](C(=O)Nc1cc([nH]n1)c2c[nH]c3ncc(cc23)c4cscc4)c5cccc(Cl)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)[C@H](C(=O)Nc2cc([nH]n2)c3c[nH]c4c3cc(cn4)c5ccsc5)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)C(C(=O)Nc2cc([nH]n2)c3c[nH]c4c3cc(cn4)c5ccsc5)O

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