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

C23H22N4OS3 — CID 41012822

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)nnc1-c1ccccc1
InChIInChI=1S/C23H22N4OS3/c1-2-26-22(16-7-4-3-5-8-16)24-25-23(26)31-15-20(28)27-12-10-18-17(11-14-30-18)21(27)19-9-6-13-29-19/h3-9,11,13-14,21H,2,10,12,15H2,1H3/t21-/m1/s1
InChIKeyDRVHBNZPSYEJIT-OAQYLSRUSA-N
MW466.66 g/mol
LogP5.35
Rot. Bonds6

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 41012822) has the molecular formula C23H22N4OS3 and a molecular weight of 466.66 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID41012822
Molecular FormulaC23H22N4OS3
Molecular Weight466.66 g/mol
Exact Mass466.10
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)nnc1-c1ccccc1
InChIInChI=1S/C23H22N4OS3/c1-2-26-22(16-7-4-3-5-8-16)24-25-23(26)31-15-20(28)27-12-10-18-17(11-14-30-18)21(27)19-9-6-13-29-19/h3-9,11,13-14,21H,2,10,12,15H2,1H3/t21-/m1/s1
InChIKeyDRVHBNZPSYEJIT-OAQYLSRUSA-N
XLogP5.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24580132
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 40813812
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 41042183
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24572127
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 40798555
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24572400
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24570950
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027829
2-(4-methoxyphenyl)sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9075414
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 51645625
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8883020
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2404814

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 41012822) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCn1c(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is DRVHBNZPSYEJIT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N4OS3/c1-2-26-22(16-7-4-3-5-8-16)24-25-23(26)31-15-20(28)27-12-10-18-17(11-14-30-18)21(27)19-9-6-13-29-19/h3-9,11,13-14,21H,2,10,12,15H2,1H3/t21-/m1/s1.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 466.66 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 41012822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).