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

C22H22ClN3O2S — CID 3282553

IUPAC3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C22H22ClN3O2S/c23-16-9-6-14(7-10-16)13-26-21(28)18-11-8-15(12-19(18)25-22(26)29)20(27)24-17-4-2-1-3-5-17/h6-12,17H,1-5,13H2,(H,24,27)(H,25,29)
InChIKeyIIAOICGFWYGUHN-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.82
Rot. Bonds4

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

3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 3282553) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID3282553
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C22H22ClN3O2S/c23-16-9-6-14(7-10-16)13-26-21(28)18-11-8-15(12-19(18)25-22(26)29)20(27)24-17-4-2-1-3-5-17/h6-12,17H,1-5,13H2,(H,24,27)(H,25,29)
InChIKeyIIAOICGFWYGUHN-UHFFFAOYSA-N
XLogP4.82
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4597377
3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3596499
N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4279255
N-cyclohexyl-3-[(4-ethoxy-3-methylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 130460812
3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 56771636
N-cyclohexyl-4-[(6,7-diethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide
CID 4103926
N-cyclopropyl-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide
CID 22423244
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
3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3384637
3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
CID 35247625
N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 5079343

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 3282553) is 3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NC1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is IIAOICGFWYGUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c23-16-9-6-14(7-10-16)13-26-21(28)18-11-8-15(12-19(18)25-22(26)29)20(27)24-17-4-2-1-3-5-17/h6-12,17H,1-5,13H2,(H,24,27)(H,25,29).
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3282553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).