2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid

C13H12ClNO2S — CID 61346975

IUPAC2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid
SMILESCc1ccc(C(Nc2ccc(Cl)cc2)C(=O)O)s1
InChIInChI=1S/C13H12ClNO2S/c1-8-2-7-11(18-8)12(13(16)17)15-10-5-3-9(14)4-6-10/h2-7,12,15H,1H3,(H,16,17)
InChIKeyCZFNSSUKPTYOFD-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.95
Rot. Bonds4

About 2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid

2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid (PubChem CID 61346975) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid
PubChem CID61346975
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid
SMILESCc1ccc(C(Nc2ccc(Cl)cc2)C(=O)O)s1
InChIInChI=1S/C13H12ClNO2S/c1-8-2-7-11(18-8)12(13(16)17)15-10-5-3-9(14)4-6-10/h2-7,12,15H,1H3,(H,16,17)
InChIKeyCZFNSSUKPTYOFD-UHFFFAOYSA-N
XLogP3.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetate
CID 61347171
2-(4-chloroanilino)-2-(5-ethylthiophen-2-yl)acetic acid
CID 55062316
2-(2-fluoroanilino)-2-(5-methylthiophen-2-yl)acetic acid
CID 61347173
2-(4-chloroanilino)-2-(5-chloro-1,3-thiazol-2-yl)acetic acid
CID 107124347
2,2-bis(5-methylthiophen-2-yl)acetic acid
CID 6611979
(2R)-2-(4-chlorophenyl)-2-(4-fluoroanilino)acetic acid
CID 7152583
2-(4-chloroanilino)-2-[4-(difluoromethyl)phenyl]acetic acid
CID 115524530
2-(4-bromophenyl)-2-(4-chloroanilino)acetic acid
CID 54890320
2-(4-chloroanilino)-2-(2-chlorophenyl)acetic acid
CID 54890414
2-(5-ethylthiophen-2-yl)-2-(4-fluoroanilino)acetic acid
CID 62345224
2-(cyclopentylamino)-2-(5-methylthiophen-2-yl)acetic acid
CID 61345197
2-(4-bromo-5-methylthiophen-2-yl)-2-(4-chloroanilino)acetamide
CID 102840307

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid?
The IUPAC name of 2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid (CID 61346975) is 2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid.
What is the SMILES notation for 2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid?
The canonical SMILES for 2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid is Cc1ccc(C(Nc2ccc(Cl)cc2)C(=O)O)s1.
What is the InChIKey of 2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid?
The InChIKey is CZFNSSUKPTYOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-8-2-7-11(18-8)12(13(16)17)15-10-5-3-9(14)4-6-10/h2-7,12,15H,1H3,(H,16,17).
What are the key properties of 2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid?
2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid has a molecular weight of 281.76 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-2-(5-methylthiophen-2-yl)acetic acid is sourced from PubChem (CID 61346975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).