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

C21H23N3O2S2 — CID 5161712

IUPACN-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCCSCc1ccccc1
InChIInChI=1S/C21H23N3O2S2/c25-19(22-12-14-28-15-16-7-2-1-3-8-16)11-6-13-24-20(26)17-9-4-5-10-18(17)23-21(24)27/h1-5,7-10H,6,11-15H2,(H,22,25)(H,23,27)
InChIKeyGTAXXQNOGWRKIL-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.89
Rot. Bonds9

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

N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (PubChem CID 5161712) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
PubChem CID5161712
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCCSCc1ccccc1
InChIInChI=1S/C21H23N3O2S2/c25-19(22-12-14-28-15-16-7-2-1-3-8-16)11-6-13-24-20(26)17-9-4-5-10-18(17)23-21(24)27/h1-5,7-10H,6,11-15H2,(H,22,25)(H,23,27)
InChIKeyGTAXXQNOGWRKIL-UHFFFAOYSA-N
XLogP3.89
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78820641
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide
CID 26081869
N-[4-(4-fluorophenoxy)butyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 42572495
N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18195767
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
5-(2,4-dioxo-1H-quinazolin-3-yl)-N-propylpentanamide
CID 119103654

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (CID 5161712) is N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The InChIKey is GTAXXQNOGWRKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c25-19(22-12-14-28-15-16-7-2-1-3-8-16)11-6-13-24-20(26)17-9-4-5-10-18(17)23-21(24)27/h1-5,7-10H,6,11-15H2,(H,22,25)(H,23,27).
What are the key properties of N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide has a molecular weight of 413.57 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is sourced from PubChem (CID 5161712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).