4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid

C9H9ClN2O4S — CID 80645014

IUPAC4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1sccc1Cl)C(=O)O
InChIInChI=1S/C9H9ClN2O4S/c10-4-1-2-17-7(4)8(14)12-5(9(15)16)3-6(11)13/h1-2,5H,3H2,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyIYJAGBHJXMVJCJ-UHFFFAOYSA-N
MW276.70 g/mol
LogP0.46
Rot. Bonds5

About 4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid

4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 80645014) has the molecular formula C9H9ClN2O4S and a molecular weight of 276.70 g/mol. Its IUPAC name is 4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid
PubChem CID80645014
Molecular FormulaC9H9ClN2O4S
Molecular Weight276.70 g/mol
Exact Mass276.00
IUPAC Name4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1sccc1Cl)C(=O)O
InChIInChI=1S/C9H9ClN2O4S/c10-4-1-2-17-7(4)8(14)12-5(9(15)16)3-6(11)13/h1-2,5H,3H2,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyIYJAGBHJXMVJCJ-UHFFFAOYSA-N
XLogP0.46
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821326
(2S)-4-amino-2-[(3-ethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 55229401
(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 107564389
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 80645417
(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 103870110
methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate
CID 124738906
N-carbamoyl-3-chlorothiophene-2-carboxamide
CID 80642165
4-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 80645329

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid (CID 80645014) is 4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)c1sccc1Cl)C(=O)O.
What is the InChIKey of 4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is IYJAGBHJXMVJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4S/c10-4-1-2-17-7(4)8(14)12-5(9(15)16)3-6(11)13/h1-2,5H,3H2,(H2,11,13)(H,12,14)(H,15,16).
What are the key properties of 4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid?
4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 276.70 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 80645014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).