2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid

C7H6ClNO3S — CID 116920482

IUPAC2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C7H6ClNO3S/c8-4-2-1-3(13-4)6(10)5(9)7(11)12/h1-2,5H,9H2,(H,11,12)
InChIKeyOIUIIFHUWVXODC-UHFFFAOYSA-N
MW219.65 g/mol
LogP1.00
Rot. Bonds3

About 2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid

2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid (PubChem CID 116920482) has the molecular formula C7H6ClNO3S and a molecular weight of 219.65 g/mol. Its IUPAC name is 2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid
PubChem CID116920482
Molecular FormulaC7H6ClNO3S
Molecular Weight219.65 g/mol
Exact Mass218.98
IUPAC Name2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C7H6ClNO3S/c8-4-2-1-3(13-4)6(10)5(9)7(11)12/h1-2,5H,9H2,(H,11,12)
InChIKeyOIUIIFHUWVXODC-UHFFFAOYSA-N
XLogP1.00
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.65
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 18409467
2,3-dichloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 82117947
2-butan-2-ylsulfonyl-1-(5-chlorothiophen-2-yl)propan-1-one
CID 64644115
2-amino-3-oxo-3-thiophen-2-ylpropanoic acid
CID 23461562
1-(5-chlorothiophen-2-yl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884100
2-amino-1-(5-chlorothiophen-2-yl)-5-methoxypentan-1-one
CID 116593659
5-chlorothiophene-2-carbonyl fluoride
CID 119084238
2-amino-1-(5-chlorothiophen-2-yl)-2-(5-methyl-1H-imidazol-4-yl)ethanone
CID 69237509
4-amino-1-(5-chlorothiophen-2-yl)pentan-1-one
CID 116571571
4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid
CID 87440400
2-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 62051390
3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid
CID 112513571

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid (CID 116920482) is 2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid is NC(C(=O)O)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid?
The InChIKey is OIUIIFHUWVXODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3S/c8-4-2-1-3(13-4)6(10)5(9)7(11)12/h1-2,5H,9H2,(H,11,12).
What are the key properties of 2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid?
2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid has a molecular weight of 219.65 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 116920482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).