3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C20H21ClN4O2S — CID 4597377

IUPAC3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C20H21ClN4O2S/c1-24(2)10-9-22-18(26)14-5-8-16-17(11-14)23-20(28)25(19(16)27)12-13-3-6-15(21)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyNIJFRYNRMDOHQG-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.05
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4597377) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4597377
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C20H21ClN4O2S/c1-24(2)10-9-22-18(26)14-5-8-16-17(11-14)23-20(28)25(19(16)27)12-13-3-6-15(21)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyNIJFRYNRMDOHQG-UHFFFAOYSA-N
XLogP3.05
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3282553
3-[(2-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194144
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4246512
N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27884069
N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5078345
N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 5079343
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 1309766
3-benzyl-N-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091458
methyl 4-oxo-3-[[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27371288
N-[2-(4-chlorophenyl)sulfanylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27883906
methyl 3-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27440502
methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4641991

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4597377) is 3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is NIJFRYNRMDOHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-24(2)10-9-22-18(26)14-5-8-16-17(11-14)23-20(28)25(19(16)27)12-13-3-6-15(21)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,22,26)(H,23,28).
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4597377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).