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

C20H17ClN4OS — CID 51726129

IUPAC3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H17ClN4OS/c1-13(14-7-9-15(10-8-14)25-12-22-11-23-25)24(2)20(26)19-18(21)16-5-3-4-6-17(16)27-19/h3-13H,1-2H3/t13-/m1/s1
InChIKeyPIIIPVBVTPSYIW-CYBMUJFWSA-N
MW396.90 g/mol
LogP4.97
Rot. Bonds4

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

3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 51726129) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID51726129
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H17ClN4OS/c1-13(14-7-9-15(10-8-14)25-12-22-11-23-25)24(2)20(26)19-18(21)16-5-3-4-6-17(16)27-19/h3-13H,1-2H3/t13-/m1/s1
InChIKeyPIIIPVBVTPSYIW-CYBMUJFWSA-N
XLogP4.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
CID 46821132
3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide
CID 27865283
N-methyl-4-phenoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383558
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 26817104
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51201668
2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 46821125
3-methoxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17461750
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33183818
5-acetamido-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 24610948

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide (CID 51726129) is 3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide is C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PIIIPVBVTPSYIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-13(14-7-9-15(10-8-14)25-12-22-11-23-25)24(2)20(26)19-18(21)16-5-3-4-6-17(16)27-19/h3-13H,1-2H3/t13-/m1/s1.
What are the key properties of 3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 396.90 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51726129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).