N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C23H27N3O4S2 — CID 24552127

IUPACN-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCC(NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H27N3O4S2/c1-16(17-11-13-18(14-12-17)32(2,29)30)24-21(27)10-4-3-7-15-26-22(28)19-8-5-6-9-20(19)25-23(26)31/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,24,27)(H,25,31)
InChIKeyCREAMPRQXMNNNU-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.90
Rot. Bonds9

About N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 24552127) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID24552127
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC NameN-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCC(NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H27N3O4S2/c1-16(17-11-13-18(14-12-17)32(2,29)30)24-21(27)10-4-3-7-15-26-22(28)19-8-5-6-9-20(19)25-23(26)31/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,24,27)(H,25,31)
InChIKeyCREAMPRQXMNNNU-UHFFFAOYSA-N
XLogP3.90
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 46475023
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43043606
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43045033
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24550344
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 124574296
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
N-(4-hydroxy-3-methylbutan-2-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 119042934
N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 46564116
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid
CID 4834295

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 24552127) is N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is CC(NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is CREAMPRQXMNNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-16(17-11-13-18(14-12-17)32(2,29)30)24-21(27)10-4-3-7-15-26-22(28)19-8-5-6-9-20(19)25-23(26)31/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,24,27)(H,25,31).
What are the key properties of N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 473.62 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 24552127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).