2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one

C25H24N2O3S — CID 41078081

IUPAC2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
SMILESCOc1ccc(CCn2c(SCc3ccccc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H24N2O3S/c1-29-22-13-12-18(16-23(22)30-2)14-15-27-24(28)20-10-6-7-11-21(20)26-25(27)31-17-19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3
InChIKeyNSENBLJXBSTJAY-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.95
Rot. Bonds8

About 2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one

2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one (PubChem CID 41078081) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
PubChem CID41078081
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
SMILESCOc1ccc(CCn2c(SCc3ccccc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H24N2O3S/c1-29-22-13-12-18(16-23(22)30-2)14-15-27-24(28)20-10-6-7-11-21(20)26-25(27)31-17-19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3
InChIKeyNSENBLJXBSTJAY-UHFFFAOYSA-N
XLogP4.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3245246
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1155446
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 1153720
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]pyrido[2,3-d]pyrimidin-4-one
CID 46259888
3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31803050
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925704
3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 17447474
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one (CID 41078081) is 2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one is COc1ccc(CCn2c(SCc3ccccc3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one?
The InChIKey is NSENBLJXBSTJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-29-22-13-12-18(16-23(22)30-2)14-15-27-24(28)20-10-6-7-11-21(20)26-25(27)31-17-19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one?
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one has a molecular weight of 432.55 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one is sourced from PubChem (CID 41078081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).