ISDA: 6O1V

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LJP

IUPAC Name: N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cc2c(s1)COCC2)c1cc[nH]n1

InChI: InChI=1S/C11H11N3O2S/c15-11(8-1-3-12-14-8)13-10-5-7-2-4-16-6-9(7)17-10/h1,3,5H,2,4,6H2,(H,12,14)(H,13,15)

InChI Key: QTKVULMMZUPAJR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H20 N4 O3 S

Molecular weight: 348.420

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(3-aminocarbonyl-5,5,7,7-tetramethyl-4~{H}-thieno[2,3-c]pyran-2-yl)-1~{H}-pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1(OC(c3c(C1)c(c(NC(=O)c2ccnn2)s3)C(=O)N)(C)C)C
InChI	InChI	1.03	InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)
InChIKey	InChI	1.03	GHTGYZMBQPXTCQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)Cc2c(sc(NC(=O)c3cc[nH]n3)c2C(N)=O)C(C)(C)O1
SMILES	CACTVS	3.385	CC1(C)Cc2c(sc(NC(=O)c3cc[nH]n3)c2C(N)=O)C(C)(C)O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(Cc2c(c(sc2C(O1)(C)C)NC(=O)c3cc[nH]n3)C(=O)N)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(Cc2c(c(sc2C(O1)(C)C)NC(=O)c3cc[nH]n3)C(=O)N)C

Chemical Database Mapping