3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C23H20N4O3S3 — CID 135400018

IUPAC3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1c(SCc2nc3ccsc3c(=O)[nH]2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C23H20N4O3S3/c1-11-5-6-16(30-4)15(9-11)27-22(29)18-12(2)13(3)33-21(18)26-23(27)32-10-17-24-14-7-8-31-19(14)20(28)25-17/h5-9H,10H2,1-4H3,(H,24,25,28)
InChIKeyJRJSZDTXAFPFPE-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.97
Rot. Bonds5

About 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 135400018) has the molecular formula C23H20N4O3S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID135400018
Molecular FormulaC23H20N4O3S3
Molecular Weight496.64 g/mol
Exact Mass496.07
IUPAC Name3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1c(SCc2nc3ccsc3c(=O)[nH]2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C23H20N4O3S3/c1-11-5-6-16(30-4)15(9-11)27-22(29)18-12(2)13(3)33-21(18)26-23(27)32-10-17-24-14-7-8-31-19(14)20(28)25-17/h5-9H,10H2,1-4H3,(H,24,25,28)
InChIKeyJRJSZDTXAFPFPE-UHFFFAOYSA-N
XLogP4.97
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 135400018) is 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is COc1ccc(C)cc1-n1c(SCc2nc3ccsc3c(=O)[nH]2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JRJSZDTXAFPFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S3/c1-11-5-6-16(30-4)15(9-11)27-22(29)18-12(2)13(3)33-21(18)26-23(27)32-10-17-24-14-7-8-31-19(14)20(28)25-17/h5-9H,10H2,1-4H3,(H,24,25,28).
What are the key properties of 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 496.64 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135400018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).