3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C21H20N2O3S2 — CID 35861513

IUPAC3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2oc(=O)cc(CSc3nc4sccc4c(=O)n3C)c2cc1C(C)C
InChIInChI=1S/C21H20N2O3S2/c1-11(2)15-9-16-13(8-18(24)26-17(16)7-12(15)3)10-28-21-22-19-14(5-6-27-19)20(25)23(21)4/h5-9,11H,10H2,1-4H3
InChIKeyOEOPNOGKUUOOGH-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.83
Rot. Bonds4

About 3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 35861513) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID35861513
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2oc(=O)cc(CSc3nc4sccc4c(=O)n3C)c2cc1C(C)C
InChIInChI=1S/C21H20N2O3S2/c1-11(2)15-9-16-13(8-18(24)26-17(16)7-12(15)3)10-28-21-22-19-14(5-6-27-19)20(25)23(21)4/h5-9,11H,10H2,1-4H3
InChIKeyOEOPNOGKUUOOGH-UHFFFAOYSA-N
XLogP4.83
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 35861513) is 3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1cc2oc(=O)cc(CSc3nc4sccc4c(=O)n3C)c2cc1C(C)C.
What is the InChIKey of 3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OEOPNOGKUUOOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-11(2)15-9-16-13(8-18(24)26-17(16)7-12(15)3)10-28-21-22-19-14(5-6-27-19)20(25)23(21)4/h5-9,11H,10H2,1-4H3.
What are the key properties of 3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 412.54 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 35861513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).