5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C20H16N2O3S2 — CID 982954

IUPAC5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1OC
InChIInChI=1S/C20H16N2O3S2/c1-24-15-9-8-12(10-16(15)25-2)14-11-27-18-17(14)19(23)22(20(26)21-18)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,26)
InChIKeySWAQRPVESYNOQG-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.79
Rot. Bonds4

About 5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 982954) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID982954
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1OC
InChIInChI=1S/C20H16N2O3S2/c1-24-15-9-8-12(10-16(15)25-2)14-11-27-18-17(14)19(23)22(20(26)21-18)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,26)
InChIKeySWAQRPVESYNOQG-UHFFFAOYSA-N
XLogP4.79
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 982954) is 5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SWAQRPVESYNOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-24-15-9-8-12(10-16(15)25-2)14-11-27-18-17(14)19(23)22(20(26)21-18)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,26).
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 396.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 982954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).