2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid

C17H13ClFNO3S — CID 87595481

IUPAC2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)N(F)c2ccc(-c3ccc(Cl)s3)cc2)CCC1
InChIInChI=1S/C17H13ClFNO3S/c18-15-9-8-14(24-15)10-4-6-11(7-5-10)20(19)16(21)12-2-1-3-13(12)17(22)23/h4-9H,1-3H2,(H,22,23)
InChIKeyKQZTYCZDIZYEDJ-UHFFFAOYSA-N
MW365.81 g/mol
LogP4.85
Rot. Bonds4

About 2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid

2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 87595481) has the molecular formula C17H13ClFNO3S and a molecular weight of 365.81 g/mol. Its IUPAC name is 2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid
PubChem CID87595481
Molecular FormulaC17H13ClFNO3S
Molecular Weight365.81 g/mol
Exact Mass365.03
IUPAC Name2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)N(F)c2ccc(-c3ccc(Cl)s3)cc2)CCC1
InChIInChI=1S/C17H13ClFNO3S/c18-15-9-8-14(24-15)10-4-6-11(7-5-10)20(19)16(21)12-2-1-3-13(12)17(22)23/h4-9H,1-3H2,(H,22,23)
InChIKeyKQZTYCZDIZYEDJ-UHFFFAOYSA-N
XLogP4.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid (CID 87595481) is 2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)N(F)c2ccc(-c3ccc(Cl)s3)cc2)CCC1.
What is the InChIKey of 2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is KQZTYCZDIZYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO3S/c18-15-9-8-14(24-15)10-4-6-11(7-5-10)20(19)16(21)12-2-1-3-13(12)17(22)23/h4-9H,1-3H2,(H,22,23).
What are the key properties of 2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid?
2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 365.81 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 87595481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).