2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid

C16H17ClO2S — CID 60793347

IUPAC2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid
SMILESCCc1ccc(CC(Cc2ccc(Cl)cc2)C(=O)O)s1
InChIInChI=1S/C16H17ClO2S/c1-2-14-7-8-15(20-14)10-12(16(18)19)9-11-3-5-13(17)6-4-11/h3-8,12H,2,9-10H2,1H3,(H,18,19)
InChIKeyMHSUELYTIKSVAU-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.45
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid

2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid (PubChem CID 60793347) has the molecular formula C16H17ClO2S and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid
PubChem CID60793347
Molecular FormulaC16H17ClO2S
Molecular Weight308.83 g/mol
Exact Mass308.06
IUPAC Name2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid
SMILESCCc1ccc(CC(Cc2ccc(Cl)cc2)C(=O)O)s1
InChIInChI=1S/C16H17ClO2S/c1-2-14-7-8-15(20-14)10-12(16(18)19)9-11-3-5-13(17)6-4-11/h3-8,12H,2,9-10H2,1H3,(H,18,19)
InChIKeyMHSUELYTIKSVAU-UHFFFAOYSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid
CID 104681326
2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793231
2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid
CID 103984127
2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid
CID 83173129
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one
CID 103344261
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
2-(2-benzyl-3-chloropropyl)-5-ethylthiophene
CID 66036527
2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid
CID 79418787
2-(4-chloroanilino)-2-(5-ethylthiophen-2-yl)acetic acid
CID 55062316

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid (CID 60793347) is 2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid is CCc1ccc(CC(Cc2ccc(Cl)cc2)C(=O)O)s1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid?
The InChIKey is MHSUELYTIKSVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2S/c1-2-14-7-8-15(20-14)10-12(16(18)19)9-11-3-5-13(17)6-4-11/h3-8,12H,2,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid?
2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid has a molecular weight of 308.83 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 60793347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).