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

C21H14BrN5OS2 — CID 30044924

IUPAC5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nncn2-c2ccccc2)nc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C21H14BrN5OS2/c22-14-8-6-13(7-9-14)16-10-29-20-18(16)19(28)24-17(25-20)11-30-21-26-23-12-27(21)15-4-2-1-3-5-15/h1-10,12H,11H2,(H,24,25,28)
InChIKeyICXZSRWAVOQWDM-UHFFFAOYSA-N
MW496.42 g/mol
LogP5.29
Rot. Bonds5

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

5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 30044924) has the molecular formula C21H14BrN5OS2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID30044924
Molecular FormulaC21H14BrN5OS2
Molecular Weight496.42 g/mol
Exact Mass494.98
IUPAC Name5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nncn2-c2ccccc2)nc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C21H14BrN5OS2/c22-14-8-6-13(7-9-14)16-10-29-20-18(16)19(28)24-17(25-20)11-30-21-26-23-12-27(21)15-4-2-1-3-5-15/h1-10,12H,11H2,(H,24,25,28)
InChIKeyICXZSRWAVOQWDM-UHFFFAOYSA-N
XLogP5.29
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782014
2-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 35965595
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-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4531135
5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8875362
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-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2102879
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-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 99136774
5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889846
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 30044924) is 5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CSc2nncn2-c2ccccc2)nc2scc(-c3ccc(Br)cc3)c12.
What is the InChIKey of 5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ICXZSRWAVOQWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5OS2/c22-14-8-6-13(7-9-14)16-10-29-20-18(16)19(28)24-17(25-20)11-30-21-26-23-12-27(21)15-4-2-1-3-5-15/h1-10,12H,11H2,(H,24,25,28).
What are the key properties of 5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 496.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30044924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).