N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C25H32N4O3S — CID 46543040

IUPACN-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)C(CNC(=O)c1ccc2c(=O)n(CCCOC)c(=S)[nH]c2c1)c1ccccc1
InChIInChI=1S/C25H32N4O3S/c1-4-28(5-2)22(18-10-7-6-8-11-18)17-26-23(30)19-12-13-20-21(16-19)27-25(33)29(24(20)31)14-9-15-32-3/h6-8,10-13,16,22H,4-5,9,14-15,17H2,1-3H3,(H,26,30)(H,27,33)
InChIKeyZERWNXIOVLTSSM-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.91
Rot. Bonds11

About N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 46543040) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID46543040
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)C(CNC(=O)c1ccc2c(=O)n(CCCOC)c(=S)[nH]c2c1)c1ccccc1
InChIInChI=1S/C25H32N4O3S/c1-4-28(5-2)22(18-10-7-6-8-11-18)17-26-23(30)19-12-13-20-21(16-19)27-25(33)29(24(20)31)14-9-15-32-3/h6-8,10-13,16,22H,4-5,9,14-15,17H2,1-3H3,(H,26,30)(H,27,33)
InChIKeyZERWNXIOVLTSSM-UHFFFAOYSA-N
XLogP3.91
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
N-(2,2-dimethoxyethyl)-3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3341841
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541503
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164
N-[1-(4-ethoxyphenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55474853
3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55462249
3-(3-methoxypropyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46564218
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide
CID 55735801
N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 45353199
N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 46543040) is N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCN(CC)C(CNC(=O)c1ccc2c(=O)n(CCCOC)c(=S)[nH]c2c1)c1ccccc1.
What is the InChIKey of N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ZERWNXIOVLTSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-4-28(5-2)22(18-10-7-6-8-11-18)17-26-23(30)19-12-13-20-21(16-19)27-25(33)29(24(20)31)14-9-15-32-3/h6-8,10-13,16,22H,4-5,9,14-15,17H2,1-3H3,(H,26,30)(H,27,33).
What are the key properties of N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 46543040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).