N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide

C19H19N3O2S — CID 3509459

IUPACN-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccccc1
InChIInChI=1S/C19H19N3O2S/c23-17(20-13-14-7-2-1-3-8-14)11-6-12-22-18(24)15-9-4-5-10-16(15)21-19(22)25/h1-5,7-10H,6,11-13H2,(H,20,23)(H,21,25)
InChIKeyXOKUQEHSRSMYOO-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.16
Rot. Bonds6

About N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide

N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (PubChem CID 3509459) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
PubChem CID3509459
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccccc1
InChIInChI=1S/C19H19N3O2S/c23-17(20-13-14-7-2-1-3-8-14)11-6-12-22-18(24)15-9-4-5-10-16(15)21-19(22)25/h1-5,7-10H,6,11-13H2,(H,20,23)(H,21,25)
InChIKeyXOKUQEHSRSMYOO-UHFFFAOYSA-N
XLogP3.16
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.16
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

N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 5161712
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]hexanamide
CID 24551341
N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 31218879
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24550344
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide
CID 31645007
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3459692

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The IUPAC name of N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (CID 3509459) is N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.
What is the SMILES notation for N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The canonical SMILES for N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The InChIKey is XOKUQEHSRSMYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-17(20-13-14-7-2-1-3-8-14)11-6-12-22-18(24)15-9-4-5-10-16(15)21-19(22)25/h1-5,7-10H,6,11-13H2,(H,20,23)(H,21,25).
What are the key properties of N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide has a molecular weight of 353.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is sourced from PubChem (CID 3509459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).