N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C17H14FN3O2S — CID 32689126

IUPACN-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cc(F)ccc1NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C17H14FN3O2S/c1-9-7-11(18)4-6-13(9)19-15(22)10-3-5-12-14(8-10)20-17(24)21(2)16(12)23/h3-8H,1-2H3,(H,19,22)(H,20,24)
InChIKeyTWSJVVORJBJQKQ-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.30
Rot. Bonds2

About N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 32689126) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID32689126
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC NameN-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cc(F)ccc1NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C17H14FN3O2S/c1-9-7-11(18)4-6-13(9)19-15(22)10-3-5-12-14(8-10)20-17(24)21(2)16(12)23/h3-8H,1-2H3,(H,19,22)(H,20,24)
InChIKeyTWSJVVORJBJQKQ-UHFFFAOYSA-N
XLogP3.30
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.30
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

N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 25317081
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
N-(4-bromo-2-methylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46643703
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24545460
3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 35993855
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
N-(4-fluoro-2-methylphenyl)naphthalene-2-carboxamide
CID 7751885
N-(2-hydroxycyclohexyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102560319
N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27252855
N-(4-fluoro-2-methylphenyl)-3-methylbenzamide
CID 2550656
N-(4-fluoro-2-methylphenyl)-4-iodobenzamide
CID 7980558

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 32689126) is N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1cc(F)ccc1NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is TWSJVVORJBJQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-9-7-11(18)4-6-13(9)19-15(22)10-3-5-12-14(8-10)20-17(24)21(2)16(12)23/h3-8H,1-2H3,(H,19,22)(H,20,24).
What are the key properties of N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 32689126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).