N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C28H29N3O3S — CID 46541954

IUPACN-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)NCC(C)(c3ccccc3)c3ccccc3)ccc2c1=O
InChIInChI=1S/C28H29N3O3S/c1-28(21-10-5-3-6-11-21,22-12-7-4-8-13-22)19-29-25(32)20-14-15-23-24(18-20)30-27(35)31(26(23)33)16-9-17-34-2/h3-8,10-15,18H,9,16-17,19H2,1-2H3,(H,29,32)(H,30,35)
InChIKeyJXZJJZJYGHRYPC-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.83
Rot. Bonds9

About N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 46541954) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID46541954
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)NCC(C)(c3ccccc3)c3ccccc3)ccc2c1=O
InChIInChI=1S/C28H29N3O3S/c1-28(21-10-5-3-6-11-21,22-12-7-4-8-13-22)19-29-25(32)20-14-15-23-24(18-20)30-27(35)31(26(23)33)16-9-17-34-2/h3-8,10-15,18H,9,16-17,19H2,1-2H3,(H,29,32)(H,30,35)
InChIKeyJXZJJZJYGHRYPC-UHFFFAOYSA-N
XLogP4.83
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.83
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'}

Analyze N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46543040
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541503
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)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[4-(trifluoromethoxy)phenyl]-1H-quinazoline-7-carboxamide
CID 25380763
3-(3-methoxypropyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55415012
N-(2,2-dimethoxyethyl)-3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3341841
N-(4-bromo-2-methylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46643703
N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55519539

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 46541954) is N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)NCC(C)(c3ccccc3)c3ccccc3)ccc2c1=O.
What is the InChIKey of N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is JXZJJZJYGHRYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-28(21-10-5-3-6-11-21,22-12-7-4-8-13-22)19-29-25(32)20-14-15-23-24(18-20)30-27(35)31(26(23)33)16-9-17-34-2/h3-8,10-15,18H,9,16-17,19H2,1-2H3,(H,29,32)(H,30,35).
What are the key properties of N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 46541954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).