2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide

C21H23ClN2O2S — CID 71457677

IUPAC2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
SMILESCC1(C)CCc2sc(NC(=O)c3ccccc3Cl)c(C(=O)NCC3CC3)c21
InChIInChI=1S/C21H23ClN2O2S/c1-21(2)10-9-15-17(21)16(19(26)23-11-12-7-8-12)20(27-15)24-18(25)13-5-3-4-6-14(13)22/h3-6,12H,7-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyFICZWEWNSVCQDH-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.02
Rot. Bonds5

About 2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide

2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide (PubChem CID 71457677) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
PubChem CID71457677
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
SMILESCC1(C)CCc2sc(NC(=O)c3ccccc3Cl)c(C(=O)NCC3CC3)c21
InChIInChI=1S/C21H23ClN2O2S/c1-21(2)10-9-15-17(21)16(19(26)23-11-12-7-8-12)20(27-15)24-18(25)13-5-3-4-6-14(13)22/h3-6,12H,7-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyFICZWEWNSVCQDH-UHFFFAOYSA-N
XLogP5.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

N-[3-(2-chlorobenzoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methylpropanamide
CID 44288434
N-[3-(2-chlorobenzoyl)-6-(cyclopropanecarbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
CID 44288736
2-[(2-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 702148
2-[(2-chloro-4-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2087167
(E)-2-(3-(2-chlorophenyl)acrylamido)-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7195551
2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 71450467
N-(cyclopropylmethyl)-2-(3,3-dimethylbutanoylamino)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
CID 71452368
2-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 71461257
N-[6-acetyl-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 10292949
N-[6-acetyl-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methylpropanamide
CID 44287908
N-[6-acetyl-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-dimethylpropanamide
CID 44288134
N-[6-acetyl-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclobutanecarboxamide
CID 44288376

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide (CID 71457677) is 2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide is CC1(C)CCc2sc(NC(=O)c3ccccc3Cl)c(C(=O)NCC3CC3)c21.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide?
The InChIKey is FICZWEWNSVCQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-21(2)10-9-15-17(21)16(19(26)23-11-12-7-8-12)20(27-15)24-18(25)13-5-3-4-6-14(13)22/h3-6,12H,7-11H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide?
2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide has a molecular weight of 402.95 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-N-(cyclopropylmethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 71457677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).