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

C17H13FN2O3S — CID 5204042

IUPACmethyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(=S)[nH]c2c1
InChIInChI=1S/C17H13FN2O3S/c1-9-3-5-11(8-13(9)18)20-15(21)12-6-4-10(16(22)23-2)7-14(12)19-17(20)24/h3-8H,1-2H3,(H,19,24)
InChIKeyZHTCQTGOJJILKV-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.28
Rot. Bonds2

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

methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 5204042) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID5204042
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Namemethyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(=S)[nH]c2c1
InChIInChI=1S/C17H13FN2O3S/c1-9-3-5-11(8-13(9)18)20-15(21)12-6-4-10(16(22)23-2)7-14(12)19-17(20)24/h3-8H,1-2H3,(H,19,24)
InChIKeyZHTCQTGOJJILKV-UHFFFAOYSA-N
XLogP3.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 23996894
methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289075
methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4298208
methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate
CID 123434657
3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 3324451
methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289130
methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289155
methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289182
3-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3441245
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289170
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 5204042) is methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is ZHTCQTGOJJILKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-9-3-5-11(8-13(9)18)20-15(21)12-6-4-10(16(22)23-2)7-14(12)19-17(20)24/h3-8H,1-2H3,(H,19,24).
What are the key properties of methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 5204042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).