2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C21H18N4O2S2 — CID 1242271

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C
InChIInChI=1S/C21H18N4O2S2/c1-12-13(2)29-19-18(12)20(26)25(10-14-6-5-9-27-14)21(24-19)28-11-17-22-15-7-3-4-8-16(15)23-17/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyLBZBKSKOQQMJKF-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.88
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1242271) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID1242271
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C
InChIInChI=1S/C21H18N4O2S2/c1-12-13(2)29-19-18(12)20(26)25(10-14-6-5-9-27-14)21(24-19)28-11-17-22-15-7-3-4-8-16(15)23-17/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyLBZBKSKOQQMJKF-UHFFFAOYSA-N
XLogP4.88
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 1242271) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LBZBKSKOQQMJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-12-13(2)29-19-18(12)20(26)25(10-14-6-5-9-27-14)21(24-19)28-11-17-22-15-7-3-4-8-16(15)23-17/h3-9H,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 422.54 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1242271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).