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

C20H16ClFN4OS — CID 46821132

IUPAC3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C20H16ClFN4OS/c1-12(13-3-6-15(7-4-13)26-11-23-10-24-26)25(2)20(27)19-18(21)16-8-5-14(22)9-17(16)28-19/h3-12H,1-2H3
InChIKeyVRBSYBFUCCLXIK-UHFFFAOYSA-N
MW414.89 g/mol
LogP5.11
Rot. Bonds4

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

3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 46821132) has the molecular formula C20H16ClFN4OS and a molecular weight of 414.89 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID46821132
Molecular FormulaC20H16ClFN4OS
Molecular Weight414.89 g/mol
Exact Mass414.07
IUPAC Name3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C20H16ClFN4OS/c1-12(13-3-6-15(7-4-13)26-11-23-10-24-26)25(2)20(27)19-18(21)16-8-5-14(22)9-17(16)28-19/h3-12H,1-2H3
InChIKeyVRBSYBFUCCLXIK-UHFFFAOYSA-N
XLogP5.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
CID 51726129
2,4-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 8820407
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51201668
5-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 85018454
2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 46821125
7-fluoro-N,2-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoline-3-carboxamide
CID 46667228
1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 27164948
4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55686577
3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866
N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55515578
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide (CID 46821132) is 3-chloro-6-fluoro-N-methyl-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-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VRBSYBFUCCLXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4OS/c1-12(13-3-6-15(7-4-13)26-11-23-10-24-26)25(2)20(27)19-18(21)16-8-5-14(22)9-17(16)28-19/h3-12H,1-2H3.
What are the key properties of 3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 414.89 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46821132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).