2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid

C14H13ClO2S — CID 71774860

IUPAC2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid
SMILESCc1csc(Cc2cccc(Cl)c2)c1CC(=O)O
InChIInChI=1S/C14H13ClO2S/c1-9-8-18-13(12(9)7-14(16)17)6-10-3-2-4-11(15)5-10/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyGXBDTZHYUMURLE-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.93
Rot. Bonds4

About 2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid

2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid (PubChem CID 71774860) has the molecular formula C14H13ClO2S and a molecular weight of 280.78 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid
PubChem CID71774860
Molecular FormulaC14H13ClO2S
Molecular Weight280.78 g/mol
Exact Mass280.03
IUPAC Name2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid
SMILESCc1csc(Cc2cccc(Cl)c2)c1CC(=O)O
InChIInChI=1S/C14H13ClO2S/c1-9-8-18-13(12(9)7-14(16)17)6-10-3-2-4-11(15)5-10/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyGXBDTZHYUMURLE-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid
CID 71775413
1-(3-chlorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62796005
ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate
CID 165177655
1-(3-chlorophenyl)propan-2-one
CID 2734097
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione
CID 59961614
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]acetic acid
CID 103248717
2-(3-chlorophenyl)-1-(2-methylphenyl)ethanone
CID 60799246
N-(4-chloro-2-methylphenyl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 46427859
2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 58957239
acetic acid;(3-chlorophenyl)methanamine
CID 174881740

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid (CID 71774860) is 2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid is Cc1csc(Cc2cccc(Cl)c2)c1CC(=O)O.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid?
The InChIKey is GXBDTZHYUMURLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2S/c1-9-8-18-13(12(9)7-14(16)17)6-10-3-2-4-11(15)5-10/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid?
2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid has a molecular weight of 280.78 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid is sourced from PubChem (CID 71774860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).