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

C9H10ClNO3S — CID 62676031

IUPAC3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C9H10ClNO3S/c1-5(9(13)14)4-11-8(12)6-2-3-7(10)15-6/h2-3,5H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyBZOICIYFXRDXDK-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.85
Rot. Bonds4

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

3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 62676031) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID62676031
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C9H10ClNO3S/c1-5(9(13)14)4-11-8(12)6-2-3-7(10)15-6/h2-3,5H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyBZOICIYFXRDXDK-UHFFFAOYSA-N
XLogP1.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid (CID 62676031) is 3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid is CC(CNC(=O)c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is BZOICIYFXRDXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c1-5(9(13)14)4-11-8(12)6-2-3-7(10)15-6/h2-3,5H,4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
3-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 247.70 g/mol, XLogP of 1.85, 4 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]-2-methylpropanoic acid is sourced from PubChem (CID 62676031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).