3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid

C16H16N2O4S — CID 75415549

IUPAC3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid
SMILESCN(CC(=O)NCc1cccc(C(=O)O)c1)C(=O)c1cccs1
InChIInChI=1S/C16H16N2O4S/c1-18(15(20)13-6-3-7-23-13)10-14(19)17-9-11-4-2-5-12(8-11)16(21)22/h2-8H,9-10H2,1H3,(H,17,19)(H,21,22)
InChIKeyCEPOIOYXHGXNBM-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.83
Rot. Bonds6

About 3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid

3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid (PubChem CID 75415549) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid
PubChem CID75415549
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid
SMILESCN(CC(=O)NCc1cccc(C(=O)O)c1)C(=O)c1cccs1
InChIInChI=1S/C16H16N2O4S/c1-18(15(20)13-6-3-7-23-13)10-14(19)17-9-11-4-2-5-12(8-11)16(21)22/h2-8H,9-10H2,1H3,(H,17,19)(H,21,22)
InChIKeyCEPOIOYXHGXNBM-UHFFFAOYSA-N
XLogP1.83
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55609041
N-methyl-N-[2-oxo-2-[(2-phenylmethoxy-4-pyridinyl)methylamino]ethyl]thiophene-2-carboxamide
CID 55716009
methyl N-[4-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]phenyl]carbamate
CID 55845804
N-methyl-N-[2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 47899556
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
N-[2-[[(2S)-2-benzyl-3-hydroxypropyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 95772105
2-hydroxy-3-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]propanoic acid
CID 66167883
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
N-[2-(2-bromoprop-2-enylamino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 47438669
3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 61198628
N-[2-(4-hydroxybutylamino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 106843658

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid (CID 75415549) is 3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid is CN(CC(=O)NCc1cccc(C(=O)O)c1)C(=O)c1cccs1.
What is the InChIKey of 3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid?
The InChIKey is CEPOIOYXHGXNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-18(15(20)13-6-3-7-23-13)10-14(19)17-9-11-4-2-5-12(8-11)16(21)22/h2-8H,9-10H2,1H3,(H,17,19)(H,21,22).
What are the key properties of 3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid?
3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid has a molecular weight of 332.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 75415549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).