4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid

C14H14N2O3S — CID 79614700

IUPAC4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc(C(N)=O)cs1
InChIInChI=1S/C14H14N2O3S/c1-8-4-9(14(18)19)2-3-12(8)16-6-11-5-10(7-20-11)13(15)17/h2-5,7,16H,6H2,1H3,(H2,15,17)(H,18,19)
InChIKeyDHVATGGPQAFMTJ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.47
Rot. Bonds5

About 4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid

4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid (PubChem CID 79614700) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
PubChem CID79614700
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc(C(N)=O)cs1
InChIInChI=1S/C14H14N2O3S/c1-8-4-9(14(18)19)2-3-12(8)16-6-11-5-10(7-20-11)13(15)17/h2-5,7,16H,6H2,1H3,(H2,15,17)(H,18,19)
InChIKeyDHVATGGPQAFMTJ-UHFFFAOYSA-N
XLogP2.47
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
5-[(4,5-dimethoxy-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79611398
5-[(3,4-dimethylanilino)methyl]thiophene-3-carboxamide
CID 79605741
5-[(3-carbamoyl-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79614087
5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide
CID 104757446
5-[(5-cyano-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79613618
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 43706863
5-[(5-carbamoyl-3-fluoro-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79611958
3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43736143
5-[[2-(trifluoromethyl)anilino]methyl]thiophene-3-carboxamide
CID 79606552
5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-3-carboxamide
CID 79614297

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid (CID 79614700) is 4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1cc(C(N)=O)cs1.
What is the InChIKey of 4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid?
The InChIKey is DHVATGGPQAFMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-8-4-9(14(18)19)2-3-12(8)16-6-11-5-10(7-20-11)13(15)17/h2-5,7,16H,6H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid?
4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 79614700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).