N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide

C22H19N3O3S2 — CID 9424302

IUPACN-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1)c1cccs1
InChIInChI=1S/C22H19N3O3S2/c26-20-18-11-15(23-21(27)19-2-1-8-30-19)5-7-25(18)22(28)16-10-13(3-4-17(16)24-20)14-6-9-29-12-14/h1-4,6,8-10,12,15,18H,5,7,11H2,(H,23,27)(H,24,26)/t15-,18-/m0/s1
InChIKeyJCSCXYLUBYNKNI-YJBOKZPZSA-N
MW437.55 g/mol
LogP3.83
Rot. Bonds3

About N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide

N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide (PubChem CID 9424302) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
PubChem CID9424302
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC NameN-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1)c1cccs1
InChIInChI=1S/C22H19N3O3S2/c26-20-18-11-15(23-21(27)19-2-1-8-30-19)5-7-25(18)22(28)16-10-13(3-4-17(16)24-20)14-6-9-29-12-14/h1-4,6,8-10,12,15,18H,5,7,11H2,(H,23,27)(H,24,26)/t15-,18-/m0/s1
InChIKeyJCSCXYLUBYNKNI-YJBOKZPZSA-N
XLogP3.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(6aS,8S)-2-(2,4-difluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
CID 28963221
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
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)-1-methylpyrrole-2-carboxamide
CID 3715641
N-[2-(4-chlorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148116
N-[(6aS,8S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 9421186
N-(1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)thiophene-2-carboxamide
CID 3870730
N-[6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide
CID 3812232
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)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 26763486
N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941858

Frequently Asked Questions

What is the IUPAC name of N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide (CID 9424302) is N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide is O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1)c1cccs1.
What is the InChIKey of N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide?
The InChIKey is JCSCXYLUBYNKNI-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c26-20-18-11-15(23-21(27)19-2-1-8-30-19)5-7-25(18)22(28)16-10-13(3-4-17(16)24-20)14-6-9-29-12-14/h1-4,6,8-10,12,15,18H,5,7,11H2,(H,23,27)(H,24,26)/t15-,18-/m0/s1.
What are the key properties of N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide?
N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide is sourced from PubChem (CID 9424302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).