3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide

C19H14ClFN4OS — CID 16574193

IUPAC3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H14ClFN4OS/c1-11(12-2-5-14(6-3-12)25-10-22-9-23-25)24-19(26)18-17(20)15-7-4-13(21)8-16(15)27-18/h2-11H,1H3,(H,24,26)
InChIKeyKAAVLFUMFZDPAA-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.77
Rot. Bonds4

About 3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 16574193) has the molecular formula C19H14ClFN4OS and a molecular weight of 400.87 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID16574193
Molecular FormulaC19H14ClFN4OS
Molecular Weight400.87 g/mol
Exact Mass400.06
IUPAC Name3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H14ClFN4OS/c1-11(12-2-5-14(6-3-12)25-10-22-9-23-25)24-19(26)18-17(20)15-7-4-13(21)8-16(15)27-18/h2-11H,1H3,(H,24,26)
InChIKeyKAAVLFUMFZDPAA-UHFFFAOYSA-N
XLogP4.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide (CID 16574193) is 3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide is CC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KAAVLFUMFZDPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4OS/c1-11(12-2-5-14(6-3-12)25-10-22-9-23-25)24-19(26)18-17(20)15-7-4-13(21)8-16(15)27-18/h2-11H,1H3,(H,24,26).
What are the key properties of 3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16574193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).