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

C23H25N3O5S — CID 4088092

IUPACN,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(OC)cc1)OCO3
InChIInChI=1S/C23H25N3O5S/c1-4-25(5-2)21(27)13-32-23-24-18-11-20-19(30-14-31-20)10-17(18)22(28)26(23)12-15-6-8-16(29-3)9-7-15/h6-11H,4-5,12-14H2,1-3H3
InChIKeyBXNBGCOJYSPASM-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.14
Rot. Bonds8

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

N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide (PubChem CID 4088092) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
PubChem CID4088092
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC NameN,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(OC)cc1)OCO3
InChIInChI=1S/C23H25N3O5S/c1-4-25(5-2)21(27)13-32-23-24-18-11-20-19(30-14-31-20)10-17(18)22(28)26(23)12-15-6-8-16(29-3)9-7-15/h6-11H,4-5,12-14H2,1-3H3
InChIKeyBXNBGCOJYSPASM-UHFFFAOYSA-N
XLogP3.14
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 3244143
2-[[7-[3-(diethylamino)propyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 4062149
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 4282447
2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 2980769
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 46370095
N-cyclopropyl-4-[[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 4118053
N,N-diethyl-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576409
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370027
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
CID 4112665
N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46369988
N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 5213389

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide (CID 4088092) is N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(OC)cc1)OCO3.
What is the InChIKey of N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The InChIKey is BXNBGCOJYSPASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-4-25(5-2)21(27)13-32-23-24-18-11-20-19(30-14-31-20)10-17(18)22(28)26(23)12-15-6-8-16(29-3)9-7-15/h6-11H,4-5,12-14H2,1-3H3.
What are the key properties of N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 4088092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).