6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C19H14N2O2S2 — CID 1327115

IUPAC6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc3c(=O)n(-c4ccccc4)c(=S)[nH]c3s2)c1
InChIInChI=1S/C19H14N2O2S2/c1-23-14-9-5-6-12(10-14)16-11-15-17(25-16)20-19(24)21(18(15)22)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,24)
InChIKeyISDMPOJYBIUHNC-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.79
Rot. Bonds3

About 6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 1327115) has the molecular formula C19H14N2O2S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID1327115
Molecular FormulaC19H14N2O2S2
Molecular Weight366.47 g/mol
Exact Mass366.05
IUPAC Name6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc3c(=O)n(-c4ccccc4)c(=S)[nH]c3s2)c1
InChIInChI=1S/C19H14N2O2S2/c1-23-14-9-5-6-12(10-14)16-11-15-17(25-16)20-19(24)21(18(15)22)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,24)
InChIKeyISDMPOJYBIUHNC-UHFFFAOYSA-N
XLogP4.79
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 1327115) is 6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is COc1cccc(-c2cc3c(=O)n(-c4ccccc4)c(=S)[nH]c3s2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ISDMPOJYBIUHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S2/c1-23-14-9-5-6-12(10-14)16-11-15-17(25-16)20-19(24)21(18(15)22)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,24).
What are the key properties of 6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 366.47 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1327115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).