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

C29H27N3O6S — CID 4084019

IUPAC2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
SMILESCCc1ccc(NC(=O)C(CC)Sc2nc3cc4c(cc3c(=O)n2Cc2ccc3c(c2)OCO3)OCO4)cc1
InChIInChI=1S/C29H27N3O6S/c1-3-17-5-8-19(9-6-17)30-27(33)26(4-2)39-29-31-21-13-25-24(37-16-38-25)12-20(21)28(34)32(29)14-18-7-10-22-23(11-18)36-15-35-22/h5-13,26H,3-4,14-16H2,1-2H3,(H,30,33)
InChIKeyRTKOWEQGGQZUIX-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.97
Rot. Bonds8

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

2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide (PubChem CID 4084019) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide.

Molecular Properties

Compound Name2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
PubChem CID4084019
Molecular FormulaC29H27N3O6S
Molecular Weight545.62 g/mol
Exact Mass545.16
IUPAC Name2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
SMILESCCc1ccc(NC(=O)C(CC)Sc2nc3cc4c(cc3c(=O)n2Cc2ccc3c(c2)OCO3)OCO4)cc1
InChIInChI=1S/C29H27N3O6S/c1-3-17-5-8-19(9-6-17)30-27(33)26(4-2)39-29-31-21-13-25-24(37-16-38-25)12-20(21)28(34)32(29)14-18-7-10-22-23(11-18)36-15-35-22/h5-13,26H,3-4,14-16H2,1-2H3,(H,30,33)
InChIKeyRTKOWEQGGQZUIX-UHFFFAOYSA-N
XLogP4.97
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide with MolForge

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Related Compounds

N-(2-ethylphenyl)-2-[[7-(furan-2-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 3244906
(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,N-diethylacetamide
CID 3244143
N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084198
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate
CID 92907199
N-(2-ethoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084192
(2R)-2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-ethylphenyl)butanamide
CID 51468968
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate
CID 4194905
N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 46370153
N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 23742388
(2S)-N-(4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
CID 51468974
N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide
CID 22518349

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide?
The IUPAC name of 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) is 2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide.
What is the SMILES notation for 2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide?
The canonical SMILES for 2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide is CCc1ccc(NC(=O)C(CC)Sc2nc3cc4c(cc3c(=O)n2Cc2ccc3c(c2)OCO3)OCO4)cc1.
What is the InChIKey of 2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide?
The InChIKey is RTKOWEQGGQZUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-3-17-5-8-19(9-6-17)30-27(33)26(4-2)39-29-31-21-13-25-24(37-16-38-25)12-20(21)28(34)32(29)14-18-7-10-22-23(11-18)36-15-35-22/h5-13,26H,3-4,14-16H2,1-2H3,(H,30,33).
What are the key properties of 2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide?
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide has a molecular weight of 545.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide is sourced from PubChem (CID 4084019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).