2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H15N5O2S2 — CID 7250993

IUPAC2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nnc(-c4ccco4)n3C)[nH]c(=O)c2c1C
InChIInChI=1S/C16H15N5O2S2/c1-8-9(2)25-15-12(8)14(22)17-11(18-15)7-24-16-20-19-13(21(16)3)10-5-4-6-23-10/h4-6H,7H2,1-3H3,(H,17,18,22)
InChIKeyLJKNEOVOTMXABF-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.28
Rot. Bonds4

About 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7250993) has the molecular formula C16H15N5O2S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7250993
Molecular FormulaC16H15N5O2S2
Molecular Weight373.46 g/mol
Exact Mass373.07
IUPAC Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nnc(-c4ccco4)n3C)[nH]c(=O)c2c1C
InChIInChI=1S/C16H15N5O2S2/c1-8-9(2)25-15-12(8)14(22)17-11(18-15)7-24-16-20-19-13(21(16)3)10-5-4-6-23-10/h4-6H,7H2,1-3H3,(H,17,18,22)
InChIKeyLJKNEOVOTMXABF-UHFFFAOYSA-N
XLogP3.28
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7250993) is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSc3nnc(-c4ccco4)n3C)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LJKNEOVOTMXABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S2/c1-8-9(2)25-15-12(8)14(22)17-11(18-15)7-24-16-20-19-13(21(16)3)10-5-4-6-23-10/h4-6H,7H2,1-3H3,(H,17,18,22).
What are the key properties of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 373.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7250993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).