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

C23H18N2O4S — CID 4298208

IUPACmethyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(OCc4ccccc4)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H18N2O4S/c1-28-22(27)16-7-12-19-20(13-16)24-23(30)25(21(19)26)17-8-10-18(11-9-17)29-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,30)
InChIKeyVQXZVSDAKOZYBC-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.41
Rot. Bonds5

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

methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 4298208) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID4298208
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Namemethyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(OCc4ccccc4)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H18N2O4S/c1-28-22(27)16-7-12-19-20(13-16)24-23(30)25(21(19)26)17-8-10-18(11-9-17)29-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,30)
InChIKeyVQXZVSDAKOZYBC-UHFFFAOYSA-N
XLogP4.41
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289155
methyl 3-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289170
methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289130
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 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289182
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3408389
methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate
CID 123434657
N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 24502854
3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 3324451
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 4298208) is methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccc(OCc4ccccc4)cc3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is VQXZVSDAKOZYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-28-22(27)16-7-12-19-20(13-16)24-23(30)25(21(19)26)17-8-10-18(11-9-17)29-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,30).
What are the key properties of methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 4298208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).