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

C23H18ClN5OS2 — CID 2446712

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-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-c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN5OS2/c1-2-29-20(15-8-10-16(24)11-9-15)27-28-23(29)32-13-18-25-21(30)19-17(12-31-22(19)26-18)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,25,26,30)
InChIKeyQYGLXCAMZBOXSD-UHFFFAOYSA-N
MW480.02 g/mol
LogP5.88
Rot. Bonds6

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

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2446712) has the molecular formula C23H18ClN5OS2 and a molecular weight of 480.02 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2446712
Molecular FormulaC23H18ClN5OS2
Molecular Weight480.02 g/mol
Exact Mass479.06
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-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-c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN5OS2/c1-2-29-20(15-8-10-16(24)11-9-15)27-28-23(29)32-13-18-25-21(30)19-17(12-31-22(19)26-18)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,25,26,30)
InChIKeyQYGLXCAMZBOXSD-UHFFFAOYSA-N
XLogP5.88
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.02
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2446712) is 2-[[5-(4-chlorophenyl)-4-ethyl-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-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-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-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QYGLXCAMZBOXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5OS2/c1-2-29-20(15-8-10-16(24)11-9-15)27-28-23(29)32-13-18-25-21(30)19-17(12-31-22(19)26-18)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,25,26,30).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 480.02 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2446712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).