2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C22H19ClN2O3S — CID 1284316

IUPAC2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2
InChIInChI=1S/C22H19ClN2O3S/c1-28-17-11-5-4-10-16(17)24-21(27)19-14-8-6-12-18(14)29-22(19)25-20(26)13-7-2-3-9-15(13)23/h2-5,7,9-11H,6,8,12H2,1H3,(H,24,27)(H,25,26)
InChIKeyGGTBTDZBNUAOKG-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.40
Rot. Bonds5

About 2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 1284316) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID1284316
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2
InChIInChI=1S/C22H19ClN2O3S/c1-28-17-11-5-4-10-16(17)24-21(27)19-14-8-6-12-18(14)29-22(19)25-20(26)13-7-2-3-9-15(13)23/h2-5,7,9-11H,6,8,12H2,1H3,(H,24,27)(H,25,26)
InChIKeyGGTBTDZBNUAOKG-UHFFFAOYSA-N
XLogP5.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 1284316) is 2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is GGTBTDZBNUAOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-28-17-11-5-4-10-16(17)24-21(27)19-14-8-6-12-18(14)29-22(19)25-20(26)13-7-2-3-9-15(13)23/h2-5,7,9-11H,6,8,12H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1284316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).