N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide

C20H17N3O4S3 — CID 73148144

IUPACN-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide
SMILESO=C1Nc2ccc(-c3cccs3)cc2C(=O)N2CCC(NS(=O)(=O)c3cccs3)C12
InChIInChI=1S/C20H17N3O4S3/c24-19-18-15(22-30(26,27)17-4-2-10-29-17)7-8-23(18)20(25)13-11-12(5-6-14(13)21-19)16-3-1-9-28-16/h1-6,9-11,15,18,22H,7-8H2,(H,21,24)
InChIKeyTUSMSCOWCMPILV-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.99
Rot. Bonds4

About N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide

N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide (PubChem CID 73148144) has the molecular formula C20H17N3O4S3 and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide
PubChem CID73148144
Molecular FormulaC20H17N3O4S3
Molecular Weight459.57 g/mol
Exact Mass459.04
IUPAC NameN-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide
SMILESO=C1Nc2ccc(-c3cccs3)cc2C(=O)N2CCC(NS(=O)(=O)c3cccs3)C12
InChIInChI=1S/C20H17N3O4S3/c24-19-18-15(22-30(26,27)17-4-2-10-29-17)7-8-23(18)20(25)13-11-12(5-6-14(13)21-19)16-3-1-9-28-16/h1-6,9-11,15,18,22H,7-8H2,(H,21,24)
InChIKeyTUSMSCOWCMPILV-UHFFFAOYSA-N
XLogP2.99
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide with MolForge

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Related Compounds

N-[(6aS,7S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-sulfonamide
CID 11941551
N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide
CID 73148143
N-[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]methanesulfonamide
CID 3690765
N-[(6aS,7S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941497
N-[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-sulfonamide
CID 3871501
N-[2-(1,3-benzodioxol-5-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148084
N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
CID 11882880
N-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
CID 3288988
9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 73138509
N-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-1-methylpyrrole-2-carboxamide
CID 3715641
3-(2-hydroxy-2-phenylacetyl)-9-thiophen-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3765286
1-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)triazole-4,5-dicarboxamide
CID 4988066

Frequently Asked Questions

What is the IUPAC name of N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide (CID 73148144) is N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide is O=C1Nc2ccc(-c3cccs3)cc2C(=O)N2CCC(NS(=O)(=O)c3cccs3)C12.
What is the InChIKey of N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide?
The InChIKey is TUSMSCOWCMPILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S3/c24-19-18-15(22-30(26,27)17-4-2-10-29-17)7-8-23(18)20(25)13-11-12(5-6-14(13)21-19)16-3-1-9-28-16/h1-6,9-11,15,18,22H,7-8H2,(H,21,24).
What are the key properties of N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide?
N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide has a molecular weight of 459.57 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 73148144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).