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

C20H21N3O2S — CID 3459692

IUPACN-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESCN(Cc1ccccc1)C(=O)CCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H21N3O2S/c1-22(14-15-8-3-2-4-9-15)18(24)12-7-13-23-19(25)16-10-5-6-11-17(16)21-20(23)26/h2-6,8-11H,7,12-14H2,1H3,(H,21,26)
InChIKeyVKFULSRMEAIHSL-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.50
Rot. Bonds6

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

N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (PubChem CID 3459692) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
PubChem CID3459692
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESCN(Cc1ccccc1)C(=O)CCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H21N3O2S/c1-22(14-15-8-3-2-4-9-15)18(24)12-7-13-23-19(25)16-10-5-6-11-17(16)21-20(23)26/h2-6,8-11H,7,12-14H2,1H3,(H,21,26)
InChIKeyVKFULSRMEAIHSL-UHFFFAOYSA-N
XLogP3.50
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 27823112
N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 38252824
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24551831
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
N-ethyl-N-(2-hydroxyethyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78855803
N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 5161712
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The IUPAC name of N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (CID 3459692) is N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.
What is the SMILES notation for N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The canonical SMILES for N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is CN(Cc1ccccc1)C(=O)CCCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The InChIKey is VKFULSRMEAIHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-22(14-15-8-3-2-4-9-15)18(24)12-7-13-23-19(25)16-10-5-6-11-17(16)21-20(23)26/h2-6,8-11H,7,12-14H2,1H3,(H,21,26).
What are the key properties of N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide has a molecular weight of 367.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is sourced from PubChem (CID 3459692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).