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

C26H19N5O2S2 — CID 2541313

IUPAC2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccccc3)n2Cc2ccco2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C26H19N5O2S2/c32-24-22-20(17-8-3-1-4-9-17)15-34-25(22)28-21(27-24)16-35-26-30-29-23(18-10-5-2-6-11-18)31(26)14-19-12-7-13-33-19/h1-13,15H,14,16H2,(H,27,28,32)
InChIKeyVPYWJQPEHAPKMA-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.84
Rot. Bonds7

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

2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2541313) has the molecular formula C26H19N5O2S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2541313
Molecular FormulaC26H19N5O2S2
Molecular Weight497.61 g/mol
Exact Mass497.10
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccccc3)n2Cc2ccco2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C26H19N5O2S2/c32-24-22-20(17-8-3-1-4-9-17)15-34-25(22)28-21(27-24)16-35-26-30-29-23(18-10-5-2-6-11-18)31(26)14-19-12-7-13-33-19/h1-13,15H,14,16H2,(H,27,28,32)
InChIKeyVPYWJQPEHAPKMA-UHFFFAOYSA-N
XLogP5.84
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2541313) is 2-[[4-(furan-2-ylmethyl)-5-phenyl-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-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CSc2nnc(-c3ccccc3)n2Cc2ccco2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VPYWJQPEHAPKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S2/c32-24-22-20(17-8-3-1-4-9-17)15-34-25(22)28-21(27-24)16-35-26-30-29-23(18-10-5-2-6-11-18)31(26)14-19-12-7-13-33-19/h1-13,15H,14,16H2,(H,27,28,32).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 497.61 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2541313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).