3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

C13H11ClN2O3S — CID 66482357

IUPAC3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccncc1Cl)c1cccs1
InChIInChI=1S/C13H11ClN2O3S/c14-9-7-15-4-3-8(9)13(19)16-10(6-12(17)18)11-2-1-5-20-11/h1-5,7,10H,6H2,(H,16,19)(H,17,18)
InChIKeyBBFIIYTWXAQLIO-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.74
Rot. Bonds5

About 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 66482357) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID66482357
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccncc1Cl)c1cccs1
InChIInChI=1S/C13H11ClN2O3S/c14-9-7-15-4-3-8(9)13(19)16-10(6-12(17)18)11-2-1-5-20-11/h1-5,7,10H,6H2,(H,16,19)(H,17,18)
InChIKeyBBFIIYTWXAQLIO-UHFFFAOYSA-N
XLogP2.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66482550
3-chloro-N-(3-hydroxy-1-thiophen-2-ylpropyl)pyridine-4-carboxamide
CID 75393355
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 81229017
3-chloro-N-[(S)-(4-chlorophenyl)-thiophen-2-ylmethyl]pyridine-4-carboxamide
CID 99812951
3-[(2,6-dichloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106993309
3-chloro-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]pyridine-4-carboxamide
CID 95932121
3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350832
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 81295751
3-chloro-N-(4-hydroxy-1-phenylbutyl)pyridine-4-carboxamide
CID 75393333
(3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 124704765

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (CID 66482357) is 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccncc1Cl)c1cccs1.
What is the InChIKey of 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is BBFIIYTWXAQLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c14-9-7-15-4-3-8(9)13(19)16-10(6-12(17)18)11-2-1-5-20-11/h1-5,7,10H,6H2,(H,16,19)(H,17,18).
What are the key properties of 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 310.76 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 66482357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).