3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one

C25H20N2O3S — CID 27540236

IUPAC3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2oc(=O)cc(Cn3cnc4sc(-c5ccccc5)c(C)c4c3=O)c2cc1C
InChIInChI=1S/C25H20N2O3S/c1-14-9-19-18(11-21(28)30-20(19)10-15(14)2)12-27-13-26-24-22(25(27)29)16(3)23(31-24)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3
InChIKeyPDGRWVFZQBVXFS-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.20
Rot. Bonds3

About 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one

3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 27540236) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID27540236
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2oc(=O)cc(Cn3cnc4sc(-c5ccccc5)c(C)c4c3=O)c2cc1C
InChIInChI=1S/C25H20N2O3S/c1-14-9-19-18(11-21(28)30-20(19)10-15(14)2)12-27-13-26-24-22(25(27)29)16(3)23(31-24)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3
InChIKeyPDGRWVFZQBVXFS-UHFFFAOYSA-N
XLogP5.20
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 27540236) is 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is Cc1cc2oc(=O)cc(Cn3cnc4sc(-c5ccccc5)c(C)c4c3=O)c2cc1C.
What is the InChIKey of 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PDGRWVFZQBVXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-14-9-19-18(11-21(28)30-20(19)10-15(14)2)12-27-13-26-24-22(25(27)29)16(3)23(31-24)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3.
What are the key properties of 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 428.51 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27540236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).