2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C21H18N2O2S2 — CID 2243314

IUPAC2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O
InChIInChI=1S/C21H18N2O2S2/c1-3-11-23-20(24)18-16(17-10-9-14(2)25-17)13-26-19(18)22-21(23)27-12-15-7-5-4-6-8-15/h3-10,13H,1,11-12H2,2H3
InChIKeyYRGQSQYIMPOASA-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.50
Rot. Bonds6

About 2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2243314) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2243314
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O
InChIInChI=1S/C21H18N2O2S2/c1-3-11-23-20(24)18-16(17-10-9-14(2)25-17)13-26-19(18)22-21(23)27-12-15-7-5-4-6-8-15/h3-10,13H,1,11-12H2,2H3
InChIKeyYRGQSQYIMPOASA-UHFFFAOYSA-N
XLogP5.50
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2243314) is 2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O.
What is the InChIKey of 2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YRGQSQYIMPOASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-3-11-23-20(24)18-16(17-10-9-14(2)25-17)13-26-19(18)22-21(23)27-12-15-7-5-4-6-8-15/h3-10,13H,1,11-12H2,2H3.
What are the key properties of 2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 394.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2243314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).