N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H25N3O3S — CID 27683039

IUPACN-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCCCOCCCNC(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1
InChIInChI=1S/C18H25N3O3S/c1-3-5-10-24-11-6-9-19-16(22)13-7-8-14-15(12-13)20-18(25)21(4-2)17(14)23/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyRPTQTKCLRULBJM-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.02
Rot. Bonds9

About N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 27683039) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID27683039
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC NameN-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCCCOCCCNC(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1
InChIInChI=1S/C18H25N3O3S/c1-3-5-10-24-11-6-9-19-16(22)13-7-8-14-15(12-13)20-18(25)21(4-2)17(14)23/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyRPTQTKCLRULBJM-UHFFFAOYSA-N
XLogP3.02
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.02
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

3-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37361632
3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4218212
N-(2,2-dimethoxyethyl)-3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3341841
N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27884069
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24622883
diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium
CID 3426133
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
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 27683039) is N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCCCOCCCNC(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1.
What is the InChIKey of N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is RPTQTKCLRULBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-3-5-10-24-11-6-9-19-16(22)13-7-8-14-15(12-13)20-18(25)21(4-2)17(14)23/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,22)(H,20,25).
What are the key properties of N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 363.48 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 27683039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).