2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid

C14H13ClO2S — CID 60793081

IUPAC2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1)Cc1cccs1
InChIInChI=1S/C14H13ClO2S/c15-12-4-1-3-10(8-12)7-11(14(16)17)9-13-5-2-6-18-13/h1-6,8,11H,7,9H2,(H,16,17)
InChIKeyRFSGCDNUXYWKLZ-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.89
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid

2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid (PubChem CID 60793081) has the molecular formula C14H13ClO2S and a molecular weight of 280.78 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
PubChem CID60793081
Molecular FormulaC14H13ClO2S
Molecular Weight280.78 g/mol
Exact Mass280.03
IUPAC Name2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1)Cc1cccs1
InChIInChI=1S/C14H13ClO2S/c15-12-4-1-3-10(8-12)7-11(14(16)17)9-13-5-2-6-18-13/h1-6,8,11H,7,9H2,(H,16,17)
InChIKeyRFSGCDNUXYWKLZ-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
2-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-thiophen-2-ylacetamide
CID 51947501
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid
CID 103055132
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
2-(furan-2-ylmethyl)-3-thiophen-2-ylpropanoic acid
CID 15571614
(2S)-2-(4-chlorophenyl)-3-thiophen-2-ylpropanoic acid
CID 42051111
2-[(2-fluorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794221

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid (CID 60793081) is 2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid is O=C(O)C(Cc1cccc(Cl)c1)Cc1cccs1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid?
The InChIKey is RFSGCDNUXYWKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2S/c15-12-4-1-3-10(8-12)7-11(14(16)17)9-13-5-2-6-18-13/h1-6,8,11H,7,9H2,(H,16,17).
What are the key properties of 2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid?
2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid has a molecular weight of 280.78 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 60793081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).