N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H20FN3O3S — CID 112842716

IUPACN-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCOc1cccc(CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)c1
InChIInChI=1S/C24H20FN3O3S/c1-2-31-17-7-5-6-15(12-17)14-26-22(29)16-10-11-18-20(13-16)27-24(32)28(23(18)30)21-9-4-3-8-19(21)25/h3-13H,2,14H2,1H3,(H,26,29)(H,27,32)
InChIKeyHTDYGFBVXUVOAR-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.52
Rot. Bonds6

About N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 112842716) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID112842716
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC NameN-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCOc1cccc(CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)c1
InChIInChI=1S/C24H20FN3O3S/c1-2-31-17-7-5-6-15(12-17)14-26-22(29)16-10-11-18-20(13-16)27-24(32)28(23(18)30)21-9-4-3-8-19(21)25/h3-13H,2,14H2,1H3,(H,26,29)(H,27,32)
InChIKeyHTDYGFBVXUVOAR-UHFFFAOYSA-N
XLogP4.52
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenyl)-N-(naphthalen-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112816277
N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827582
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide
CID 112816290
3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112803543
3-(2-fluorophenyl)-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112821750
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
CID 112842778
[(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium
CID 2517949
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4154748
3-(2-fluorophenyl)-4-oxo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827248
3-(2,3-dimethylphenyl)-N-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51110508
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23908588
N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112842711

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 112842716) is N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCOc1cccc(CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is HTDYGFBVXUVOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-2-31-17-7-5-6-15(12-17)14-26-22(29)16-10-11-18-20(13-16)27-24(32)28(23(18)30)21-9-4-3-8-19(21)25/h3-13H,2,14H2,1H3,(H,26,29)(H,27,32).
What are the key properties of N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 112842716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).