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

C22H16ClN5O2S2 — CID 136966533

IUPAC2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H16ClN5O2S2/c1-30-14-8-6-13(7-9-14)28-20(15-4-2-3-5-16(15)23)26-27-22(28)32-12-18-24-17-10-11-31-19(17)21(29)25-18/h2-11H,12H2,1H3,(H,24,25,29)
InChIKeyZOYKBQFJQQYJCN-UHFFFAOYSA-N
MW481.99 g/mol
LogP5.19
Rot. Bonds6

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

2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136966533) has the molecular formula C22H16ClN5O2S2 and a molecular weight of 481.99 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136966533
Molecular FormulaC22H16ClN5O2S2
Molecular Weight481.99 g/mol
Exact Mass481.04
IUPAC Name2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H16ClN5O2S2/c1-30-14-8-6-13(7-9-14)28-20(15-4-2-3-5-16(15)23)26-27-22(28)32-12-18-24-17-10-11-31-19(17)21(29)25-18/h2-11H,12H2,1H3,(H,24,25,29)
InChIKeyZOYKBQFJQQYJCN-UHFFFAOYSA-N
XLogP5.19
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137004717
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135697582
2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136915549
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135549112
4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 112775253
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135568913
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3710071
3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole
CID 112775267
2-[[4-(furan-2-ylmethyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135543505
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135535612
2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135836575
3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 3935725

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136966533) is 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(-n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc2-c2ccccc2Cl)cc1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZOYKBQFJQQYJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2S2/c1-30-14-8-6-13(7-9-14)28-20(15-4-2-3-5-16(15)23)26-27-22(28)32-12-18-24-17-10-11-31-19(17)21(29)25-18/h2-11H,12H2,1H3,(H,24,25,29).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 481.99 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136966533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).