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]cyclopentanecarboxamide

C22H23N3O3S — CID 11941496

IUPACN-[(6aS,7S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]12)C1CCCC1
InChIInChI=1S/C22H23N3O3S/c26-20(13-3-1-2-4-13)24-18-7-9-25-19(18)21(27)23-17-6-5-14(11-16(17)22(25)28)15-8-10-29-12-15/h5-6,8,10-13,18-19H,1-4,7,9H2,(H,23,27)(H,24,26)/t18-,19-/m0/s1
InChIKeyGMBXIJGZYMFIEB-OALUTQOASA-N
MW409.51 g/mol
LogP3.26
Rot. Bonds3

About 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]cyclopentanecarboxamide

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]cyclopentanecarboxamide (PubChem CID 11941496) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 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]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(6aS,7S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
PubChem CID11941496
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[(6aS,7S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]12)C1CCCC1
InChIInChI=1S/C22H23N3O3S/c26-20(13-3-1-2-4-13)24-18-7-9-25-19(18)21(27)23-17-6-5-14(11-16(17)22(25)28)15-8-10-29-12-15/h5-6,8,10-13,18-19H,1-4,7,9H2,(H,23,27)(H,24,26)/t18-,19-/m0/s1
InChIKeyGMBXIJGZYMFIEB-OALUTQOASA-N
XLogP3.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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]cyclopentanecarboxamide with MolForge

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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,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
CID 11941465
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
(6aS,7S)-7-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 163132574
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-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
CID 9424302
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
1-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea
CID 11941467
4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid
CID 73148948
1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea
CID 26763207
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-(3,5-dimethoxyphenyl)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3781545

Frequently Asked Questions

What is the IUPAC name of 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]cyclopentanecarboxamide?
The IUPAC name of 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]cyclopentanecarboxamide (CID 11941496) is 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]cyclopentanecarboxamide.
What is the SMILES notation for 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]cyclopentanecarboxamide?
The canonical SMILES for 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]cyclopentanecarboxamide is O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]12)C1CCCC1.
What is the InChIKey of 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]cyclopentanecarboxamide?
The InChIKey is GMBXIJGZYMFIEB-OALUTQOASA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-20(13-3-1-2-4-13)24-18-7-9-25-19(18)21(27)23-17-6-5-14(11-16(17)22(25)28)15-8-10-29-12-15/h5-6,8,10-13,18-19H,1-4,7,9H2,(H,23,27)(H,24,26)/t18-,19-/m0/s1.
What are the key properties of 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]cyclopentanecarboxamide?
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]cyclopentanecarboxamide has a molecular weight of 409.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]cyclopentanecarboxamide is sourced from PubChem (CID 11941496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).