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

C21H18ClN5O2S — CID 27865283

IUPAC3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H18ClN5O2S/c1-13(14-6-8-15(9-7-14)27-12-23-11-25-27)26-18(28)10-24-21(29)20-19(22)16-4-2-3-5-17(16)30-20/h2-9,11-13H,10H2,1H3,(H,24,29)(H,26,28)/t13-/m1/s1
InChIKeyJETYYIYNBQBDNG-CYBMUJFWSA-N
MW439.93 g/mol
LogP3.74
Rot. Bonds6

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

3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 27865283) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is 3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID27865283
Molecular FormulaC21H18ClN5O2S
Molecular Weight439.93 g/mol
Exact Mass439.09
IUPAC Name3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H18ClN5O2S/c1-13(14-6-8-15(9-7-14)27-12-23-11-25-27)26-18(28)10-24-21(29)20-19(22)16-4-2-3-5-17(16)30-20/h2-9,11-13H,10H2,1H3,(H,24,29)(H,26,28)/t13-/m1/s1
InChIKeyJETYYIYNBQBDNG-CYBMUJFWSA-N
XLogP3.74
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide
CID 40713816
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
2-naphthalen-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7582783
3-chloro-1-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]indole-2-carboxamide
CID 55663277
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42975697
2,5-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-3-carboxamide
CID 51199209
2-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 32966489
2-(4-phenoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134011978
2-thiophen-3-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 8933948
3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
CID 46821132

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 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) is 3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide is C[C@@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JETYYIYNBQBDNG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18ClN5O2S/c1-13(14-6-8-15(9-7-14)27-12-23-11-25-27)26-18(28)10-24-21(29)20-19(22)16-4-2-3-5-17(16)30-20/h2-9,11-13H,10H2,1H3,(H,24,29)(H,26,28)/t13-/m1/s1.
What are the key properties of 3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 439.93 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-oxo-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 27865283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).