2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid

C9H10ClNO3S — CID 18701936

IUPAC2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid
SMILESCN(C)C(=O)c1csc(CC(=O)O)c1Cl
InChIInChI=1S/C9H10ClNO3S/c1-11(2)9(14)5-4-15-6(8(5)10)3-7(12)13/h4H,3H2,1-2H3,(H,12,13)
InChIKeyUPIUJDMGJGGYGF-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.73
Rot. Bonds3

About 2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid

2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid (PubChem CID 18701936) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid
PubChem CID18701936
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid
SMILESCN(C)C(=O)c1csc(CC(=O)O)c1Cl
InChIInChI=1S/C9H10ClNO3S/c1-11(2)9(14)5-4-15-6(8(5)10)3-7(12)13/h4H,3H2,1-2H3,(H,12,13)
InChIKeyUPIUJDMGJGGYGF-UHFFFAOYSA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid?
The IUPAC name of 2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid (CID 18701936) is 2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid is CN(C)C(=O)c1csc(CC(=O)O)c1Cl.
What is the InChIKey of 2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid?
The InChIKey is UPIUJDMGJGGYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c1-11(2)9(14)5-4-15-6(8(5)10)3-7(12)13/h4H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid?
2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid has a molecular weight of 247.70 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(dimethylcarbamoyl)thiophen-2-yl]acetic acid is sourced from PubChem (CID 18701936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).