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

C18H16FN3O2S — CID 24545460

IUPACN-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)c1ccccc1F
InChIInChI=1S/C18H16FN3O2S/c1-10(12-5-3-4-6-14(12)19)20-16(23)11-7-8-13-15(9-11)21-18(25)22(2)17(13)24/h3-10H,1-2H3,(H,20,23)(H,21,25)
InChIKeyLWALTEIEJCDZSF-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.23
Rot. Bonds3

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

N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24545460) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID24545460
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC NameN-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)c1ccccc1F
InChIInChI=1S/C18H16FN3O2S/c1-10(12-5-3-4-6-14(12)19)20-16(23)11-7-8-13-15(9-11)21-18(25)22(2)17(13)24/h3-10H,1-2H3,(H,20,23)(H,21,25)
InChIKeyLWALTEIEJCDZSF-UHFFFAOYSA-N
XLogP3.23
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51266621
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98287820
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 25317081
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 32689126
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
N-(2-hydroxy-3,3-dimethylbutyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102559774
N-[1-(2-fluorophenyl)ethyl]-1H-indazole-6-carboxamide
CID 60715178

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24545460) is N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)c1ccccc1F.
What is the InChIKey of N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is LWALTEIEJCDZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-10(12-5-3-4-6-14(12)19)20-16(23)11-7-8-13-15(9-11)21-18(25)22(2)17(13)24/h3-10H,1-2H3,(H,20,23)(H,21,25).
What are the key properties of N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24545460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).