2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid

C12H9ClO2S — CID 71775413

IUPAC2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1Cc1cccc(Cl)c1
InChIInChI=1S/C12H9ClO2S/c13-9-3-1-2-8(6-9)7-11-10(12(14)15)4-5-16-11/h1-6H,7H2,(H,14,15)
InChIKeyFCAKSVXEIUIXJB-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.69
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid

2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid (PubChem CID 71775413) has the molecular formula C12H9ClO2S and a molecular weight of 252.72 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid
PubChem CID71775413
Molecular FormulaC12H9ClO2S
Molecular Weight252.72 g/mol
Exact Mass252.00
IUPAC Name2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1Cc1cccc(Cl)c1
InChIInChI=1S/C12H9ClO2S/c13-9-3-1-2-8(6-9)7-11-10(12(14)15)4-5-16-11/h1-6H,7H2,(H,14,15)
InChIKeyFCAKSVXEIUIXJB-UHFFFAOYSA-N
XLogP3.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione
CID 59961614
2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid
CID 71774860
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513628
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 107119400
5-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]furan-3-carboxylic acid
CID 63356028
3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117147677
4-[(3-chlorophenyl)methylamino]phthalic acid
CID 67019673
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
(Z)-4-(3-chlorophenyl)-2-hydroxybut-2-enoic acid
CID 115007361
1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one
CID 115091371
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid (CID 71775413) is 2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid is O=C(O)c1ccsc1Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid?
The InChIKey is FCAKSVXEIUIXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S/c13-9-3-1-2-8(6-9)7-11-10(12(14)15)4-5-16-11/h1-6H,7H2,(H,14,15).
What are the key properties of 2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid?
2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid has a molecular weight of 252.72 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 71775413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).