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

C25H21N3O5S — CID 5019962

IUPACN-[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
SMILESO=C(Cc1cccs1)NC1CC2C(=O)Nc3ccc(-c4ccc5c(c4)OCO5)cc3C(=O)N2C1
InChIInChI=1S/C25H21N3O5S/c29-23(11-17-2-1-7-34-17)26-16-10-20-24(30)27-19-5-3-14(8-18(19)25(31)28(20)12-16)15-4-6-21-22(9-15)33-13-32-21/h1-9,16,20H,10-13H2,(H,26,29)(H,27,30)
InChIKeyPJLGWEAOWDQWOV-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.04
Rot. Bonds4

About 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

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 (PubChem CID 5019962) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID5019962
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC NameN-[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
SMILESO=C(Cc1cccs1)NC1CC2C(=O)Nc3ccc(-c4ccc5c(c4)OCO5)cc3C(=O)N2C1
InChIInChI=1S/C25H21N3O5S/c29-23(11-17-2-1-7-34-17)26-16-10-20-24(30)27-19-5-3-14(8-18(19)25(31)28(20)12-16)15-4-6-21-22(9-15)33-13-32-21/h1-9,16,20H,10-13H2,(H,26,29)(H,27,30)
InChIKeyPJLGWEAOWDQWOV-UHFFFAOYSA-N
XLogP3.04
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide
CID 7049595
5-[[(6aS,8S)-6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoate
CID 9424185
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)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 9421186
(4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884183
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
5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 163132409
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-[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
(4aR)-9-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)benzoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7051631
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
N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 11865863

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1cccs1)NC1CC2C(=O)Nc3ccc(-c4ccc5c(c4)OCO5)cc3C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is PJLGWEAOWDQWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c29-23(11-17-2-1-7-34-17)26-16-10-20-24(30)27-19-5-3-14(8-18(19)25(31)28(20)12-16)15-4-6-21-22(9-15)33-13-32-21/h1-9,16,20H,10-13H2,(H,26,29)(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 475.53 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5019962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).