2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid

C17H15NO3S — CID 73442650

IUPAC2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sccc2-c2ccccc2)CCC1
InChIInChI=1S/C17H15NO3S/c19-15(13-7-4-8-14(13)17(20)21)18-16-12(9-10-22-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,18,19)(H,20,21)
InChIKeyWTIMMZFOZTXDOY-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.92
Rot. Bonds4

About 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid

2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 73442650) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID73442650
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sccc2-c2ccccc2)CCC1
InChIInChI=1S/C17H15NO3S/c19-15(13-7-4-8-14(13)17(20)21)18-16-12(9-10-22-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,18,19)(H,20,21)
InChIKeyWTIMMZFOZTXDOY-UHFFFAOYSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid (CID 73442650) is 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2sccc2-c2ccccc2)CCC1.
What is the InChIKey of 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is WTIMMZFOZTXDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-15(13-7-4-8-14(13)17(20)21)18-16-12(9-10-22-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid?
2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 73442650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).