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

C23H22N4O2S2 — CID 112805452

IUPAC1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC1c2ccsc2CCN1C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C23H22N4O2S2/c1-2-18-17-11-14-30-20(17)10-12-26(18)21(28)15-31-23-25-24-22(19-9-6-13-29-19)27(23)16-7-4-3-5-8-16/h3-9,11,13-14,18H,2,10,12,15H2,1H3
InChIKeyODKZDDMHLUJQBB-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.22
Rot. Bonds6

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

1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 112805452) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID112805452
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC1c2ccsc2CCN1C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C23H22N4O2S2/c1-2-18-17-11-14-30-20(17)10-12-26(18)21(28)15-31-23-25-24-22(19-9-6-13-29-19)27(23)16-7-4-3-5-8-16/h3-9,11,13-14,18H,2,10,12,15H2,1H3
InChIKeyODKZDDMHLUJQBB-UHFFFAOYSA-N
XLogP5.22
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112805502
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-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
1-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2633303
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112805571
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2815356
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 46442332
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31145713
1-[3-(4-chlorophenyl)azetidin-1-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 166392335
[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(2-methyl-3-phenylimidazol-4-yl)methanone
CID 96513890
3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112805503
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 112805452) is 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCC1c2ccsc2CCN1C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ODKZDDMHLUJQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-2-18-17-11-14-30-20(17)10-12-26(18)21(28)15-31-23-25-24-22(19-9-6-13-29-19)27(23)16-7-4-3-5-8-16/h3-9,11,13-14,18H,2,10,12,15H2,1H3.
What are the key properties of 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 450.59 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 112805452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).