5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide

C13H15N3O2S — CID 106236215

IUPAC5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
SMILESNC(=O)CCCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H15N3O2S/c14-11(17)7-3-4-8-16-12(18)9-5-1-2-6-10(9)15-13(16)19/h1-2,5-6H,3-4,7-8H2,(H2,14,17)(H,15,19)
InChIKeyOEVACGQGKUKRRU-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.71
Rot. Bonds5

About 5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide

5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide (PubChem CID 106236215) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide.

Molecular Properties

Compound Name5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
PubChem CID106236215
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
SMILESNC(=O)CCCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H15N3O2S/c14-11(17)7-3-4-8-16-12(18)9-5-1-2-6-10(9)15-13(16)19/h1-2,5-6H,3-4,7-8H2,(H2,14,17)(H,15,19)
InChIKeyOEVACGQGKUKRRU-UHFFFAOYSA-N
XLogP1.71
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
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
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 30550914
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide
CID 46652877
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517
N-ethyl-N-(2-hydroxyethyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78855803
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803

Frequently Asked Questions

What is the IUPAC name of 5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide?
The IUPAC name of 5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide (CID 106236215) is 5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide.
What is the SMILES notation for 5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide?
The canonical SMILES for 5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide is NC(=O)CCCCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide?
The InChIKey is OEVACGQGKUKRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-11(17)7-3-4-8-16-12(18)9-5-1-2-6-10(9)15-13(16)19/h1-2,5-6H,3-4,7-8H2,(H2,14,17)(H,15,19).
What are the key properties of 5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide?
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide has a molecular weight of 277.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide is sourced from PubChem (CID 106236215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).