2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C17H15ClN4OS2 — CID 30210498

IUPAC2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)N1CCc2sccc2C1
InChIInChI=1S/C17H15ClN4OS2/c18-13-3-1-11(2-4-13)16-19-17(21-20-16)25-10-15(23)22-7-5-14-12(9-22)6-8-24-14/h1-4,6,8H,5,7,9-10H2,(H,19,20,21)
InChIKeyNZQJOJQUFFQLTG-UHFFFAOYSA-N
MW390.92 g/mol
LogP3.86
Rot. Bonds4

About 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 30210498) has the molecular formula C17H15ClN4OS2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID30210498
Molecular FormulaC17H15ClN4OS2
Molecular Weight390.92 g/mol
Exact Mass390.04
IUPAC Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)N1CCc2sccc2C1
InChIInChI=1S/C17H15ClN4OS2/c18-13-3-1-11(2-4-13)16-19-17(21-20-16)25-10-15(23)22-7-5-14-12(9-22)6-8-24-14/h1-4,6,8H,5,7,9-10H2,(H,19,20,21)
InChIKeyNZQJOJQUFFQLTG-UHFFFAOYSA-N
XLogP3.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone with MolForge

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17459105
2-(2-amino-5-chlorophenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 79525560
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
1-(azetidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38910140
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4826240
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8582061
4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 35971169
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4786143
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8848556
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 26017009
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132858035

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 30210498) is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is O=C(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)N1CCc2sccc2C1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is NZQJOJQUFFQLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS2/c18-13-3-1-11(2-4-13)16-19-17(21-20-16)25-10-15(23)22-7-5-14-12(9-22)6-8-24-14/h1-4,6,8H,5,7,9-10H2,(H,19,20,21).
What are the key properties of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 390.92 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 30210498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).