methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate

C17H14N2O3S — CID 123434657

IUPACmethyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate
SMILESCOC(=O)c1ccc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C17H14N2O3S/c1-10-3-8-14-13(9-10)15(20)19(17(23)18-14)12-6-4-11(5-7-12)16(21)22-2/h3-9H,1-2H3,(H,18,23)
InChIKeyGHHQQNSOLHGNPN-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.14
Rot. Bonds2

About methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate

methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate (PubChem CID 123434657) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate
PubChem CID123434657
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Namemethyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate
SMILESCOC(=O)c1ccc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C17H14N2O3S/c1-10-3-8-14-13(9-10)15(20)19(17(23)18-14)12-6-4-11(5-7-12)16(21)22-2/h3-9H,1-2H3,(H,18,23)
InChIKeyGHHQQNSOLHGNPN-UHFFFAOYSA-N
XLogP3.14
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.14
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

3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 2731104
3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15133897
6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 1387572
methyl 3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 23996894
methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 5204042
methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4298208
methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289075
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
3,6-dimethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 18918914
N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 126479051
methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289182

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate?
The IUPAC name of methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate (CID 123434657) is methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate.
What is the SMILES notation for methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate?
The canonical SMILES for methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate is COC(=O)c1ccc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)cc1.
What is the InChIKey of methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate?
The InChIKey is GHHQQNSOLHGNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-3-8-14-13(9-10)15(20)19(17(23)18-14)12-6-4-11(5-7-12)16(21)22-2/h3-9H,1-2H3,(H,18,23).
What are the key properties of methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate?
methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate has a molecular weight of 326.38 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate is sourced from PubChem (CID 123434657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).