N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide

C24H19N3O3S — CID 3137737

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
SMILESN#Cc1c(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)sc2c1CCC2
InChIInChI=1S/C24H19N3O3S/c25-11-17-16-2-1-3-18(16)31-22(17)26-21(28)12-6-8-15(9-7-12)27-23(29)19-13-4-5-14(10-13)20(19)24(27)30/h4-9,13-14,19-20H,1-3,10H2,(H,26,28)
InChIKeyBAHMICKIMLJWAN-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.67
Rot. Bonds3

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide (PubChem CID 3137737) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
PubChem CID3137737
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
SMILESN#Cc1c(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)sc2c1CCC2
InChIInChI=1S/C24H19N3O3S/c25-11-17-16-2-1-3-18(16)31-22(17)26-21(28)12-6-8-15(9-7-12)27-23(29)19-13-4-5-14(10-13)20(19)24(27)30/h4-9,13-14,19-20H,1-3,10H2,(H,26,28)
InChIKeyBAHMICKIMLJWAN-UHFFFAOYSA-N
XLogP3.67
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide with MolForge

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Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23351902
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98380473
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 61116925
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
(1R,2R,3R,4R)-3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124787309
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4134387
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474592
(1R,2R,3R,4R)-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605053

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide (CID 3137737) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide is N#Cc1c(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)sc2c1CCC2.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide?
The InChIKey is BAHMICKIMLJWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S/c25-11-17-16-2-1-3-18(16)31-22(17)26-21(28)12-6-8-15(9-7-12)27-23(29)19-13-4-5-14(10-13)20(19)24(27)30/h4-9,13-14,19-20H,1-3,10H2,(H,26,28).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide has a molecular weight of 429.50 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide is sourced from PubChem (CID 3137737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).