2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid

C13H11ClN2O3S — CID 66354817

IUPAC2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)Nc1ccsc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O3S/c14-9-1-3-11(4-2-9)16(7-12(17)18)13(19)15-10-5-6-20-8-10/h1-6,8H,7H2,(H,15,19)(H,17,18)
InChIKeyBBALYYSEUJSTSH-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.52
Rot. Bonds4

About 2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid

2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid (PubChem CID 66354817) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid
PubChem CID66354817
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)Nc1ccsc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O3S/c14-9-1-3-11(4-2-9)16(7-12(17)18)13(19)15-10-5-6-20-8-10/h1-6,8H,7H2,(H,15,19)(H,17,18)
InChIKeyBBALYYSEUJSTSH-UHFFFAOYSA-N
XLogP3.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid (CID 66354817) is 2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid is O=C(O)CN(C(=O)Nc1ccsc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid?
The InChIKey is BBALYYSEUJSTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c14-9-1-3-11(4-2-9)16(7-12(17)18)13(19)15-10-5-6-20-8-10/h1-6,8H,7H2,(H,15,19)(H,17,18).
What are the key properties of 2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid?
2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid has a molecular weight of 310.76 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 66354817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).