ISDA: 9BJJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AP0

IUPAC Name: N-[10-(2-methoxyethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl]furan-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc2c(c1)Sc1ccccc1C(=O)N2)c1ccoc1

InChI: InChI=1S/C18H12N2O3S/c21-17(11-7-8-23-10-11)19-12-5-6-14-16(9-12)24-15-4-2-1-3-13(15)18(22)20-14/h1-10H,(H,19,21)(H,20,22)

InChI Key: RMYKPMRMHPUDNM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H18 N2 O4 S

Molecular weight: 394.444

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[10-(2-methoxyethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl]furan-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[5-(2-methoxyethyl)-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc2N(CCOC)C(=O)c3ccccc3Sc2c1)c1ccoc1
InChI	InChI	1.06	InChI=1S/C21H18N2O4S/c1-26-11-9-23-17-7-6-15(22-20(24)14-8-10-27-13-14)12-19(17)28-18-5-3-2-4-16(18)21(23)25/h2-8,10,12-13H,9,11H2,1H3,(H,22,24)
InChIKey	InChI	1.06	TVLKVTPWFJYRNA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCN1C(=O)c2ccccc2Sc3cc(NC(=O)c4cocc4)ccc13
SMILES	CACTVS	3.385	COCCN1C(=O)c2ccccc2Sc3cc(NC(=O)c4cocc4)ccc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)c4ccoc4
SMILES	OpenEye OEToolkits	2.0.7	COCCN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)c4ccoc4

Chemical Database Mapping

Database	Reference ID
PubChem	50808284
ZINC	ZINC000021355424