2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C24H21N5OS2 — CID 112782014

IUPAC2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1cccc(C)c1
InChIInChI=1S/C24H21N5OS2/c1-3-29-21(17-11-7-8-15(2)12-17)27-28-24(29)32-14-19-25-22(30)20-18(13-31-23(20)26-19)16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3,(H,25,26,30)
InChIKeyGDIPBTWBKHXZDF-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.53
Rot. Bonds6

About 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 112782014) has the molecular formula C24H21N5OS2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID112782014
Molecular FormulaC24H21N5OS2
Molecular Weight459.60 g/mol
Exact Mass459.12
IUPAC Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1cccc(C)c1
InChIInChI=1S/C24H21N5OS2/c1-3-29-21(17-11-7-8-15(2)12-17)27-28-24(29)32-14-19-25-22(30)20-18(13-31-23(20)26-19)16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3,(H,25,26,30)
InChIKeyGDIPBTWBKHXZDF-UHFFFAOYSA-N
XLogP5.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40630922
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41224387
2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2102879
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46687624
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782058
2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4531135
5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30044924
2-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 35965595
2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839419
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78763324
5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8875362
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24681456

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 112782014) is 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1cccc(C)c1.
What is the InChIKey of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GDIPBTWBKHXZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS2/c1-3-29-21(17-11-7-8-15(2)12-17)27-28-24(29)32-14-19-25-22(30)20-18(13-31-23(20)26-19)16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3,(H,25,26,30).
What are the key properties of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 459.60 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112782014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).