2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one

C26H24N2O7S — CID 42806067

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nc3c(OC)c(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C26H24N2O7S/c1-30-17-8-6-16(7-9-17)28-25(29)18-12-21(31-2)23(32-3)24(33-4)22(18)27-26(28)36-13-15-5-10-19-20(11-15)35-14-34-19/h5-12H,13-14H2,1-4H3
InChIKeyCEICFBQRARVJLU-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.44
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 42806067) has the molecular formula C26H24N2O7S and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one
PubChem CID42806067
Molecular FormulaC26H24N2O7S
Molecular Weight508.55 g/mol
Exact Mass508.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nc3c(OC)c(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C26H24N2O7S/c1-30-17-8-6-16(7-9-17)28-25(29)18-12-21(31-2)23(32-3)24(33-4)22(18)27-26(28)36-13-15-5-10-19-20(11-15)35-14-34-19/h5-12H,13-14H2,1-4H3
InChIKeyCEICFBQRARVJLU-UHFFFAOYSA-N
XLogP4.44
TPSA90.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(3,4-difluorophenyl)methylsulfanyl]-6,7,8-trimethoxy-3-phenylquinazolin-4-one
CID 42806010
6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134146044
3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134139321
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
CID 21184047
3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 16644053
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 1419472
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine
CID 150246554
3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362449
3-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24558171
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362412

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one (CID 42806067) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nc3c(OC)c(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is CEICFBQRARVJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7S/c1-30-17-8-6-16(7-9-17)28-25(29)18-12-21(31-2)23(32-3)24(33-4)22(18)27-26(28)36-13-15-5-10-19-20(11-15)35-14-34-19/h5-12H,13-14H2,1-4H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 508.55 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 42806067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).