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

C18H15ClFNO2S — CID 1245959

IUPAC3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C18H15ClFNO2S/c1-23-13-7-3-2-5-11(13)9-10-21-18(22)17-16(19)15-12(20)6-4-8-14(15)24-17/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyZPNXBKYTZUWBOG-UHFFFAOYSA-N
MW363.84 g/mol
LogP4.67
Rot. Bonds5

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

3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 1245959) has the molecular formula C18H15ClFNO2S and a molecular weight of 363.84 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID1245959
Molecular FormulaC18H15ClFNO2S
Molecular Weight363.84 g/mol
Exact Mass363.05
IUPAC Name3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C18H15ClFNO2S/c1-23-13-7-3-2-5-11(13)9-10-21-18(22)17-16(19)15-12(20)6-4-8-14(15)24-17/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyZPNXBKYTZUWBOG-UHFFFAOYSA-N
XLogP4.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide (CID 1245959) is 3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide is COc1ccccc1CCNC(=O)c1sc2cccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZPNXBKYTZUWBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2S/c1-23-13-7-3-2-5-11(13)9-10-21-18(22)17-16(19)15-12(20)6-4-8-14(15)24-17/h2-8H,9-10H2,1H3,(H,21,22).
What are the key properties of 3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 363.84 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1245959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).