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

C20H17N3O5S2 — CID 3871501

IUPACN-[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
SMILESO=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CC(NS(=O)(=O)c3cccs3)CC12
InChIInChI=1S/C20H17N3O5S2/c24-19-16-10-13(22-30(26,27)18-4-2-8-29-18)11-23(16)20(25)14-9-12(5-6-15(14)21-19)17-3-1-7-28-17/h1-9,13,16,22H,10-11H2,(H,21,24)
InChIKeyIVXUYWVZNQPIKF-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.52
Rot. Bonds4

About 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

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 (PubChem CID 3871501) has the molecular formula C20H17N3O5S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID3871501
Molecular FormulaC20H17N3O5S2
Molecular Weight443.51 g/mol
Exact Mass443.06
IUPAC NameN-[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
SMILESO=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CC(NS(=O)(=O)c3cccs3)CC12
InChIInChI=1S/C20H17N3O5S2/c24-19-16-10-13(22-30(26,27)18-4-2-8-29-18)11-23(16)20(25)14-9-12(5-6-15(14)21-19)17-3-1-7-28-17/h1-9,13,16,22H,10-11H2,(H,21,24)
InChIKeyIVXUYWVZNQPIKF-UHFFFAOYSA-N
XLogP2.52
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-(furan-2-yl)-8-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3744126
2-[[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]carbamoyl]benzoic acid
CID 3754489
8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3749877
N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
CID 3288986
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
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
2-amino-4-(furan-2-yl)-N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]benzamide
CID 5020360
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,8S)-6,11-dioxo-2-phenyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 11941588
N-[2-(1,3-benzodioxol-5-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide
CID 5019962
(4aS)-3-(furan-2-carbonyl)-9-(furan-2-yl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884280
2-[(4aR)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
CID 25391052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CC(NS(=O)(=O)c3cccs3)CC12.
What is the InChIKey of 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?
The InChIKey is IVXUYWVZNQPIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S2/c24-19-16-10-13(22-30(26,27)18-4-2-8-29-18)11-23(16)20(25)14-9-12(5-6-15(14)21-19)17-3-1-7-28-17/h1-9,13,16,22H,10-11H2,(H,21,24).
What are the key properties of 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?
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 has a molecular weight of 443.51 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3871501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).