2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid

C19H15ClFNO3S — CID 21084789

IUPAC2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(-c3ccc(SCl)cc3)cc2F)CCC1
InChIInChI=1S/C19H15ClFNO3S/c20-26-13-7-4-11(5-8-13)12-6-9-17(16(21)10-12)22-18(23)14-2-1-3-15(14)19(24)25/h4-10H,1-3H2,(H,22,23)(H,24,25)
InChIKeySZUPIFWXBJEAEQ-UHFFFAOYSA-N
MW391.85 g/mol
LogP5.24
Rot. Bonds5

About 2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 21084789) has the molecular formula C19H15ClFNO3S and a molecular weight of 391.85 g/mol. Its IUPAC name is 2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID21084789
Molecular FormulaC19H15ClFNO3S
Molecular Weight391.85 g/mol
Exact Mass391.04
IUPAC Name2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(-c3ccc(SCl)cc3)cc2F)CCC1
InChIInChI=1S/C19H15ClFNO3S/c20-26-13-7-4-11(5-8-13)12-6-9-17(16(21)10-12)22-18(23)14-2-1-3-15(14)19(24)25/h4-10H,1-3H2,(H,22,23)(H,24,25)
InChIKeySZUPIFWXBJEAEQ-UHFFFAOYSA-N
XLogP5.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.85
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 21084789) is 2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2ccc(-c3ccc(SCl)cc3)cc2F)CCC1.
What is the InChIKey of 2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is SZUPIFWXBJEAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO3S/c20-26-13-7-4-11(5-8-13)12-6-9-17(16(21)10-12)22-18(23)14-2-1-3-15(14)19(24)25/h4-10H,1-3H2,(H,22,23)(H,24,25).
What are the key properties of 2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 391.85 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorosulfanylphenyl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 21084789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).