N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide

C22H23N3O6S — CID 3574267

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1OC
InChIInChI=1S/C22H23N3O6S/c1-28-16-4-3-13(9-17(16)29-2)5-7-23-20(26)6-8-25-21(27)14-10-18-19(31-12-30-18)11-15(14)24-22(25)32/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,26)(H,24,32)
InChIKeyWWXQKPBYQKDHKD-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.55
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide (PubChem CID 3574267) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
PubChem CID3574267
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1OC
InChIInChI=1S/C22H23N3O6S/c1-28-16-4-3-13(9-17(16)29-2)5-7-23-20(26)6-8-25-21(27)14-10-18-19(31-12-30-18)11-15(14)24-22(25)32/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,26)(H,24,32)
InChIKeyWWXQKPBYQKDHKD-UHFFFAOYSA-N
XLogP2.55
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 119103707
N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5206475
3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide
CID 4154245
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-phenacylsulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 46369873
diethyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 5063136
3-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 46506321
benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 4661460
3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
CID 3496295
N-cyclopentyl-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 4659924
N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 5079343
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 18592752
7-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3244545

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide (CID 3574267) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide is COc1ccc(CCNC(=O)CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide?
The InChIKey is WWXQKPBYQKDHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-28-16-4-3-13(9-17(16)29-2)5-7-23-20(26)6-8-25-21(27)14-10-18-19(31-12-30-18)11-15(14)24-22(25)32/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,26)(H,24,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide has a molecular weight of 457.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide is sourced from PubChem (CID 3574267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).