4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid

C14H12ClNO3S — CID 80644635

IUPAC4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)c1sccc1Cl
InChIInChI=1S/C14H12ClNO3S/c1-16(13(17)12-11(15)6-7-20-12)8-9-2-4-10(5-3-9)14(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyAWLIYIPFUHEYFZ-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.37
Rot. Bonds4

About 4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid

4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid (PubChem CID 80644635) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid
PubChem CID80644635
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)c1sccc1Cl
InChIInChI=1S/C14H12ClNO3S/c1-16(13(17)12-11(15)6-7-20-12)8-9-2-4-10(5-3-9)14(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyAWLIYIPFUHEYFZ-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid
CID 61357225
3-chloro-N-(2-hydroxyethyl)-N-methylthiophene-2-carboxamide
CID 80641115
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-methylthiophene-2-carboxamide
CID 80644976
3-amino-4-[(3-chlorothiophene-2-carbonyl)-methylamino]benzoic acid
CID 80645222
(3-chlorothiophen-2-yl)-(4-ethylphenyl)methanone
CID 80529759
3-ethyl-N-[(4-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47374320
4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid
CID 167984259
4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
CID 65056095
4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid
CID 120523750
4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid
CID 75513441
4-tert-butyl-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 99955818

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid (CID 80644635) is 4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)c1sccc1Cl.
What is the InChIKey of 4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid?
The InChIKey is AWLIYIPFUHEYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-16(13(17)12-11(15)6-7-20-12)8-9-2-4-10(5-3-9)14(18)19/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid?
4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid has a molecular weight of 309.77 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 80644635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).