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

C12H10ClNO2S — CID 103234194

IUPAC3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1cccc(Cl)c1
InChIInChI=1S/C12H10ClNO2S/c13-9-2-1-3-10(6-9)14-7-8-4-5-17-11(8)12(15)16/h1-6,14H,7H2,(H,15,16)
InChIKeyRRINFSHDHIGRSA-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.71
Rot. Bonds4

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

3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 103234194) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is 3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid
PubChem CID103234194
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1cccc(Cl)c1
InChIInChI=1S/C12H10ClNO2S/c13-9-2-1-3-10(6-9)14-7-8-4-5-17-11(8)12(15)16/h1-6,14H,7H2,(H,15,16)
InChIKeyRRINFSHDHIGRSA-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid
CID 103234465
3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 103234348
3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103247413
3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
CID 114256104
3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63639072
methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate
CID 115461452
3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid
CID 43321865
3-[(pyrrol-1-ylamino)methyl]thiophene-2-carboxylic acid
CID 103255615
3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid
CID 103230608
N-(3-chlorophenyl)-3-phenylthiophene-2-carboxamide
CID 26719726
3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103267146
3-chloro-N-[(2-methylphenyl)methyl]aniline
CID 28513469

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid (CID 103234194) is 3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is RRINFSHDHIGRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c13-9-2-1-3-10(6-9)14-7-8-4-5-17-11(8)12(15)16/h1-6,14H,7H2,(H,15,16).
What are the key properties of 3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid?
3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 267.74 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103234194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).