6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

C23H23N3O3S — CID 135893419

IUPAC6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3cc(C)c4cc(C)cc(C)c4n3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C23H23N3O3S/c1-12-6-14(3)22-15(7-12)13(2)8-21(26-22)30-11-20-24-17-10-19(29-5)18(28-4)9-16(17)23(27)25-20/h6-10H,11H2,1-5H3,(H,24,25,27)
InChIKeyYGPFEBHRUPJTSZ-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.71
Rot. Bonds5

About 6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135893419) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135893419
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3cc(C)c4cc(C)cc(C)c4n3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C23H23N3O3S/c1-12-6-14(3)22-15(7-12)13(2)8-21(26-22)30-11-20-24-17-10-19(29-5)18(28-4)9-16(17)23(27)25-20/h6-10H,11H2,1-5H3,(H,24,25,27)
InChIKeyYGPFEBHRUPJTSZ-UHFFFAOYSA-N
XLogP4.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135893419) is 6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is COc1cc2nc(CSc3cc(C)c4cc(C)cc(C)c4n3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is YGPFEBHRUPJTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-12-6-14(3)22-15(7-12)13(2)8-21(26-22)30-11-20-24-17-10-19(29-5)18(28-4)9-16(17)23(27)25-20/h6-10H,11H2,1-5H3,(H,24,25,27).
What are the key properties of 6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 421.52 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135893419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).