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

C22H16ClN5OS2 — CID 41224387

IUPAC2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H16ClN5OS2/c1-28-19(14-9-5-6-10-16(14)23)26-27-22(28)31-12-17-24-20(29)18-15(11-30-21(18)25-17)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,24,25,29)
InChIKeyTVHJVSGOCKWBGL-UHFFFAOYSA-N
MW465.99 g/mol
LogP5.39
Rot. Bonds5

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

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 41224387) has the molecular formula C22H16ClN5OS2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID41224387
Molecular FormulaC22H16ClN5OS2
Molecular Weight465.99 g/mol
Exact Mass465.05
IUPAC Name2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H16ClN5OS2/c1-28-19(14-9-5-6-10-16(14)23)26-27-22(28)31-12-17-24-20(29)18-15(11-30-21(18)25-17)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,24,25,29)
InChIKeyTVHJVSGOCKWBGL-UHFFFAOYSA-N
XLogP5.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24629850
5-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30068219
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
5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55869073
2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2102879
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-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4531135
5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
2-(2-chlorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868492
2-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 35965595

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is TVHJVSGOCKWBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5OS2/c1-28-19(14-9-5-6-10-16(14)23)26-27-22(28)31-12-17-24-20(29)18-15(11-30-21(18)25-17)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,24,25,29).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 465.99 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 41224387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).