5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one

C28H31N3O5S — CID 137197751

IUPAC5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one
SMILESCOSc1ccc(-c2cc(-c3nc4cc(OC)cc(OC)c4c(=O)[nH]3)ccc2OCCNC(C)C)cc1
InChIInChI=1S/C28H31N3O5S/c1-17(2)29-12-13-36-24-11-8-19(14-22(24)18-6-9-21(10-7-18)37-35-5)27-30-23-15-20(33-3)16-25(34-4)26(23)28(32)31-27/h6-11,14-17,29H,12-13H2,1-5H3,(H,30,31,32)
InChIKeyGYHOXIRCNURVIY-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.30
Rot. Bonds11

About 5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one

5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one (PubChem CID 137197751) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one
PubChem CID137197751
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one
SMILESCOSc1ccc(-c2cc(-c3nc4cc(OC)cc(OC)c4c(=O)[nH]3)ccc2OCCNC(C)C)cc1
InChIInChI=1S/C28H31N3O5S/c1-17(2)29-12-13-36-24-11-8-19(14-22(24)18-6-9-21(10-7-18)37-35-5)27-30-23-15-20(33-3)16-25(34-4)26(23)28(32)31-27/h6-11,14-17,29H,12-13H2,1-5H3,(H,30,31,32)
InChIKeyGYHOXIRCNURVIY-UHFFFAOYSA-N
XLogP5.30
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one?
The IUPAC name of 5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one (CID 137197751) is 5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one is COSc1ccc(-c2cc(-c3nc4cc(OC)cc(OC)c4c(=O)[nH]3)ccc2OCCNC(C)C)cc1.
What is the InChIKey of 5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one?
The InChIKey is GYHOXIRCNURVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-17(2)29-12-13-36-24-11-8-19(14-22(24)18-6-9-21(10-7-18)37-35-5)27-30-23-15-20(33-3)16-25(34-4)26(23)28(32)31-27/h6-11,14-17,29H,12-13H2,1-5H3,(H,30,31,32).
What are the key properties of 5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one?
5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one has a molecular weight of 521.64 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-2-[3-(4-methoxysulfanylphenyl)-4-[2-(propan-2-ylamino)ethoxy]phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137197751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).