3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide

C17H13ClFNOS — CID 2185957

IUPAC3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H13ClFNOS/c18-15-13-3-1-2-4-14(13)22-16(15)17(21)20-10-9-11-5-7-12(19)8-6-11/h1-8H,9-10H2,(H,20,21)
InChIKeyAWUFDUFVQZQUIX-UHFFFAOYSA-N
MW333.81 g/mol
LogP4.67
Rot. Bonds4

About 3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 2185957) has the molecular formula C17H13ClFNOS and a molecular weight of 333.81 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID2185957
Molecular FormulaC17H13ClFNOS
Molecular Weight333.81 g/mol
Exact Mass333.04
IUPAC Name3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H13ClFNOS/c18-15-13-3-1-2-4-14(13)22-16(15)17(21)20-10-9-11-5-7-12(19)8-6-11/h1-8H,9-10H2,(H,20,21)
InChIKeyAWUFDUFVQZQUIX-UHFFFAOYSA-N
XLogP4.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide (CID 2185957) is 3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide is O=C(NCCc1ccc(F)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AWUFDUFVQZQUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNOS/c18-15-13-3-1-2-4-14(13)22-16(15)17(21)20-10-9-11-5-7-12(19)8-6-11/h1-8H,9-10H2,(H,20,21).
What are the key properties of 3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 333.81 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2185957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).