3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid

C22H15ClN2O5S — CID 135200376

IUPAC3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1c(NC(=O)c2c(C(=O)O)c3ccc2o3)sc2c1CCC2
InChIInChI=1S/C22H15ClN2O5S/c23-10-4-6-11(7-5-10)24-19(26)16-12-2-1-3-15(12)31-21(16)25-20(27)17-13-8-9-14(30-13)18(17)22(28)29/h4-9H,1-3H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyZLLPSESECDZUEW-UHFFFAOYSA-N
MW454.89 g/mol
LogP5.28
Rot. Bonds5

About 3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid

3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid (PubChem CID 135200376) has the molecular formula C22H15ClN2O5S and a molecular weight of 454.89 g/mol. Its IUPAC name is 3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid
PubChem CID135200376
Molecular FormulaC22H15ClN2O5S
Molecular Weight454.89 g/mol
Exact Mass454.04
IUPAC Name3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1c(NC(=O)c2c(C(=O)O)c3ccc2o3)sc2c1CCC2
InChIInChI=1S/C22H15ClN2O5S/c23-10-4-6-11(7-5-10)24-19(26)16-12-2-1-3-15(12)31-21(16)25-20(27)17-13-8-9-14(30-13)18(17)22(28)29/h4-9H,1-3H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyZLLPSESECDZUEW-UHFFFAOYSA-N
XLogP5.28
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.89
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid with MolForge

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Related Compounds

2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 87627141
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
N-(4-chlorophenyl)-2-[[2-(hydroxymethyl)cyclohexanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 135187046
N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-4-sulfamoylmorpholine-2-carboxamide
CID 135200385
3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide
CID 135187041
2-(phenylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860251
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860318
2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1369520
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
N-(4-chlorophenyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 45491075
2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859093

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid?
The IUPAC name of 3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid (CID 135200376) is 3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid?
The canonical SMILES for 3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid is O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)c2c(C(=O)O)c3ccc2o3)sc2c1CCC2.
What is the InChIKey of 3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid?
The InChIKey is ZLLPSESECDZUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O5S/c23-10-4-6-11(7-5-10)24-19(26)16-12-2-1-3-15(12)31-21(16)25-20(27)17-13-8-9-14(30-13)18(17)22(28)29/h4-9H,1-3H2,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid?
3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid has a molecular weight of 454.89 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid is sourced from PubChem (CID 135200376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).