N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide

C28H27N3O5S — CID 4084198

IUPACN-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc2cc3c(cc2c(=O)n1CCc1ccccc1)OCO3)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C28H27N3O5S/c1-3-25(26(32)29-19-10-7-11-20(14-19)34-2)37-28-30-22-16-24-23(35-17-36-24)15-21(22)27(33)31(28)13-12-18-8-5-4-6-9-18/h4-11,14-16,25H,3,12-13,17H2,1-2H3,(H,29,32)
InChIKeyCHISGSGJDYKLAU-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.89
Rot. Bonds9

About N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide

N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide (PubChem CID 4084198) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
PubChem CID4084198
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC NameN-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc2cc3c(cc2c(=O)n1CCc1ccccc1)OCO3)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C28H27N3O5S/c1-3-25(26(32)29-19-10-7-11-20(14-19)34-2)37-28-30-22-16-24-23(35-17-36-24)15-21(22)27(33)31(28)13-12-18-8-5-4-6-9-18/h4-11,14-16,25H,3,12-13,17H2,1-2H3,(H,29,32)
InChIKeyCHISGSGJDYKLAU-UHFFFAOYSA-N
XLogP4.89
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-ethoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084192
2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide
CID 4062142
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[7-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 99669662
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
CID 4084019
N-(2-ethylphenyl)-2-[[7-(furan-2-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 3244906
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide
CID 9329570
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370057
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 46370166
3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid
CID 23858595
(2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 92907209
N-(3-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
CID 6622950
N-(3-methoxyphenyl)-2-[[2-[2-(5-methylimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide
CID 3265243

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide (CID 4084198) is N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide is CCC(Sc1nc2cc3c(cc2c(=O)n1CCc1ccccc1)OCO3)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide?
The InChIKey is CHISGSGJDYKLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-3-25(26(32)29-19-10-7-11-20(14-19)34-2)37-28-30-22-16-24-23(35-17-36-24)15-21(22)27(33)31(28)13-12-18-8-5-4-6-9-18/h4-11,14-16,25H,3,12-13,17H2,1-2H3,(H,29,32).
What are the key properties of N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide?
N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide has a molecular weight of 517.61 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide is sourced from PubChem (CID 4084198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).