3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

C17H12ClFN2O2S — CID 9413881

IUPAC3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1F
InChIInChI=1S/C17H12ClFN2O2S/c18-15-10-5-1-4-8-13(10)24-16(15)17(23)20-9-14(22)21-12-7-3-2-6-11(12)19/h1-8H,9H2,(H,20,23)(H,21,22)
InChIKeyXQFSXVCHIUMTLV-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.06
Rot. Bonds4

About 3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 9413881) has the molecular formula C17H12ClFN2O2S and a molecular weight of 362.81 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID9413881
Molecular FormulaC17H12ClFN2O2S
Molecular Weight362.81 g/mol
Exact Mass362.03
IUPAC Name3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1F
InChIInChI=1S/C17H12ClFN2O2S/c18-15-10-5-1-4-8-13(10)24-16(15)17(23)20-9-14(22)21-12-7-3-2-6-11(12)19/h1-8H,9H2,(H,20,23)(H,21,22)
InChIKeyXQFSXVCHIUMTLV-UHFFFAOYSA-N
XLogP4.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 9413881) is 3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1F.
What is the InChIKey of 3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XQFSXVCHIUMTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2S/c18-15-10-5-1-4-8-13(10)24-16(15)17(23)20-9-14(22)21-12-7-3-2-6-11(12)19/h1-8H,9H2,(H,20,23)(H,21,22).
What are the key properties of 3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 362.81 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9413881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).