3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one

C28H25N3O3S — CID 2888544

IUPAC3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(CSc3ccccn3)c2)cc1
InChIInChI=1S/C28H25N3O3S/c1-33-22-13-11-21(12-14-22)31-27(30-24-8-4-3-7-23(24)28(31)32)19-10-15-25(34-2)20(17-19)18-35-26-9-5-6-16-29-26/h3-17,27,30H,18H2,1-2H3
InChIKeyJEWMLDLMTPIHMQ-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.16
Rot. Bonds7

About 3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one

3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 2888544) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID2888544
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(CSc3ccccn3)c2)cc1
InChIInChI=1S/C28H25N3O3S/c1-33-22-13-11-21(12-14-22)31-27(30-24-8-4-3-7-23(24)28(31)32)19-10-15-25(34-2)20(17-19)18-35-26-9-5-6-16-29-26/h3-17,27,30H,18H2,1-2H3
InChIKeyJEWMLDLMTPIHMQ-UHFFFAOYSA-N
XLogP6.16
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one (CID 2888544) is 3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one is COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(CSc3ccccn3)c2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is JEWMLDLMTPIHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-33-22-13-11-21(12-14-22)31-27(30-24-8-4-3-7-23(24)28(31)32)19-10-15-25(34-2)20(17-19)18-35-26-9-5-6-16-29-26/h3-17,27,30H,18H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one?
3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 483.59 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 2888544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).