3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid

C14H12ClNO3S — CID 43092663

IUPAC3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C14H12ClNO3S/c15-12-7-6-11(20-12)14(19)16-10(8-13(17)18)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,16,19)(H,17,18)
InChIKeyNRJUVVZHYMCYAH-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.35
Rot. Bonds5

About 3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid

3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 43092663) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID43092663
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C14H12ClNO3S/c15-12-7-6-11(20-12)14(19)16-10(8-13(17)18)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,16,19)(H,17,18)
InChIKeyNRJUVVZHYMCYAH-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

5-chloro-N-(2-hydroxy-1-phenylethyl)thiophene-2-carboxamide
CID 63182495
N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide
CID 113274761
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 16503859
3-[(5-ethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43351346
5-chloro-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
CID 9330177
(3R)-3-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 969744
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495
5-chloro-N-(1,4-dihydroxy-4-phenylbutan-2-yl)thiophene-2-carboxamide
CID 122158938
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-benzamido-3-phenylpropanoic acid
CID 2834576
N-(2-hydroxy-1-phenylethyl)-5-methylthiophene-2-carboxamide
CID 63184449
5-chloro-N-(1-hydroxy-3-phenylpropan-2-yl)thiophene-2-carboxamide
CID 55169960

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid (CID 43092663) is 3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(Cl)s1)c1ccccc1.
What is the InChIKey of 3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is NRJUVVZHYMCYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c15-12-7-6-11(20-12)14(19)16-10(8-13(17)18)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,16,19)(H,17,18).
What are the key properties of 3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic 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-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 43092663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).