2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one

C19H20N4O2S — CID 127622004

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(C)c(-n2cnc(=O)n2CC(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C19H20N4O2S/c1-13-3-4-14(2)16(9-13)23-12-20-19(25)22(23)11-18(24)21-7-5-17-15(10-21)6-8-26-17/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3
InChIKeyZAFSRMHXGWWPKQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.30
Rot. Bonds3

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one (PubChem CID 127622004) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one
PubChem CID127622004
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(C)c(-n2cnc(=O)n2CC(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C19H20N4O2S/c1-13-3-4-14(2)16(9-13)23-12-20-19(25)22(23)11-18(24)21-7-5-17-15(10-21)6-8-26-17/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3
InChIKeyZAFSRMHXGWWPKQ-UHFFFAOYSA-N
XLogP2.30
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
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CID 37201756
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-(2,5-dimethylphenoxy)pentan-1-one
CID 47721238
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 86915821
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55921660
2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43302382
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methoxyphenoxy)ethanone
CID 42470135
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)ethanone
CID 56781174
2-(2-bromo-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 37253834
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111901085
2-(3-chloro-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388490

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one (CID 127622004) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one is Cc1ccc(C)c(-n2cnc(=O)n2CC(=O)N2CCc3sccc3C2)c1.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one?
The InChIKey is ZAFSRMHXGWWPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-3-4-14(2)16(9-13)23-12-20-19(25)22(23)11-18(24)21-7-5-17-15(10-21)6-8-26-17/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3.
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one has a molecular weight of 368.46 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(2,5-dimethylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 127622004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).