N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H23F3N4O3S — CID 55522716

IUPACN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)C)ccc2c1=O
InChIInChI=1S/C22H23F3N4O3S/c1-28(2)18-8-6-14(22(23,24)25)12-17(18)26-19(30)13-5-7-15-16(11-13)27-21(33)29(20(15)31)9-4-10-32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,30)(H,27,33)
InChIKeyXZBMDHSYGWYWDG-UHFFFAOYSA-N
MW480.51 g/mol
LogP4.43
Rot. Bonds7

About N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55522716) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55522716
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)C)ccc2c1=O
InChIInChI=1S/C22H23F3N4O3S/c1-28(2)18-8-6-14(22(23,24)25)12-17(18)26-19(30)13-5-7-15-16(11-13)27-21(33)29(20(15)31)9-4-10-32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,30)(H,27,33)
InChIKeyXZBMDHSYGWYWDG-UHFFFAOYSA-N
XLogP4.43
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.43
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-(2,3-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
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
3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55523138
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541503
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480951
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
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-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60555865

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55522716) is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)C)ccc2c1=O.
What is the InChIKey of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is XZBMDHSYGWYWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-28(2)18-8-6-14(22(23,24)25)12-17(18)26-19(30)13-5-7-15-16(11-13)27-21(33)29(20(15)31)9-4-10-32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,30)(H,27,33).
What are the key properties of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55522716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).