3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H23N3O2S — CID 46635929

IUPAC3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCC(NC(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1)c1ccc(C)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-17(14-8-6-13(3)7-9-14)22-19(25)15-10-11-16-18(12-15)23-21(27)24(5-2)20(16)26/h6-12,17H,4-5H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyJUJIUMOMIJRJLA-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.27
Rot. Bonds5

About 3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 46635929) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID46635929
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCC(NC(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1)c1ccc(C)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-17(14-8-6-13(3)7-9-14)22-19(25)15-10-11-16-18(12-15)23-21(27)24(5-2)20(16)26/h6-12,17H,4-5H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyJUJIUMOMIJRJLA-UHFFFAOYSA-N
XLogP4.27
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.27
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

3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55952808
3-ethyl-N-(1-ethylcyclobutyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 122145152
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315
N-[1-(4-chlorophenyl)propyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 17441845
3-ethyl-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24605772
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24622883
N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27534704
3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51120102
3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 122132347

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 46635929) is 3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCC(NC(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1)c1ccc(C)cc1.
What is the InChIKey of 3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is JUJIUMOMIJRJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-17(14-8-6-13(3)7-9-14)22-19(25)15-10-11-16-18(12-15)23-21(27)24(5-2)20(16)26/h6-12,17H,4-5H2,1-3H3,(H,22,25)(H,23,27).
What are the key properties of 3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 46635929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).