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

C25H20ClN3O4S — CID 5079343

IUPACN-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C25H20ClN3O4S/c26-18-7-3-15(4-8-18)9-10-27-23(30)17-5-1-16(2-6-17)13-29-24(31)19-11-21-22(33-14-32-21)12-20(19)28-25(29)34/h1-8,11-12H,9-10,13-14H2,(H,27,30)(H,28,34)
InChIKeyZRQPFHNHLSRAQN-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.46
Rot. Bonds6

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

N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide (PubChem CID 5079343) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
PubChem CID5079343
Molecular FormulaC25H20ClN3O4S
Molecular Weight493.97 g/mol
Exact Mass493.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C25H20ClN3O4S/c26-18-7-3-15(4-8-18)9-10-27-23(30)17-5-1-16(2-6-17)13-29-24(31)19-11-21-22(33-14-32-21)12-20(19)28-25(29)34/h1-8,11-12H,9-10,13-14H2,(H,27,30)(H,28,34)
InChIKeyZRQPFHNHLSRAQN-UHFFFAOYSA-N
XLogP4.46
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 5079345
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 45107037
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate
CID 3591261
3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4597377
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4246512
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
CID 5049873
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 3574267
3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3282553
N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide
CID 4648575
N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide
CID 50761994
3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032858

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide (CID 5079343) is N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide is O=C(NCCc1ccc(Cl)cc1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide?
The InChIKey is ZRQPFHNHLSRAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c26-18-7-3-15(4-8-18)9-10-27-23(30)17-5-1-16(2-6-17)13-29-24(31)19-11-21-22(33-14-32-21)12-20(19)28-25(29)34/h1-8,11-12H,9-10,13-14H2,(H,27,30)(H,28,34).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide?
N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide has a molecular weight of 493.97 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide is sourced from PubChem (CID 5079343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).