3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid

C14H12ClNO3S — CID 45430554

IUPAC3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)c1cccs1)c1ccccc1Cl
InChIInChI=1S/C14H12ClNO3S/c15-10-5-2-1-4-9(10)11(8-13(17)18)16-14(19)12-6-3-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)
InChIKeyIESUASLYBXFTQY-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.35
Rot. Bonds5

About 3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid

3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 45430554) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID45430554
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)c1cccs1)c1ccccc1Cl
InChIInChI=1S/C14H12ClNO3S/c15-10-5-2-1-4-9(10)11(8-13(17)18)16-14(19)12-6-3-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)
InChIKeyIESUASLYBXFTQY-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 969744
(3S)-3-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 717591
methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate
CID 51256884
(3R)-3-(4-aminophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 141022338
N-(2-chloro-1-phenylethyl)thiophene-2-carboxamide
CID 114300019
(3S)-3-(2-chlorophenyl)-3-(pyridine-2-carbonylamino)propanoic acid
CID 125467429
3-amino-3-(thiophene-2-carbonylamino)propanoic acid
CID 67329386
2-(thiophene-2-carbonylamino)butanedioic acid
CID 18517511
methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
CID 51256790
3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 94182414
N-[(2R)-2-(2-chlorophenyl)-2-methoxyethyl]thiophene-2-carboxamide
CID 99593692

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid (CID 45430554) is 3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid is O=C(O)CC(NC(=O)c1cccs1)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is IESUASLYBXFTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c15-10-5-2-1-4-9(10)11(8-13(17)18)16-14(19)12-6-3-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18).
What are the key properties of 3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 309.77 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 45430554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).