methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C25H21N3O5S — CID 46289155

IUPACmethyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(C(=O)NCc4ccc(OC)cc4)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C25H21N3O5S/c1-32-19-10-3-15(4-11-19)14-26-22(29)16-5-8-18(9-6-16)28-23(30)20-12-7-17(24(31)33-2)13-21(20)27-25(28)34/h3-13H,14H2,1-2H3,(H,26,29)(H,27,34)
InChIKeyKNEFYWBEEYWYKF-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.77
Rot. Bonds6

About methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 46289155) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID46289155
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Namemethyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(C(=O)NCc4ccc(OC)cc4)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C25H21N3O5S/c1-32-19-10-3-15(4-11-19)14-26-22(29)16-5-8-18(9-6-16)28-23(30)20-12-7-17(24(31)33-2)13-21(20)27-25(28)34/h3-13H,14H2,1-2H3,(H,26,29)(H,27,34)
InChIKeyKNEFYWBEEYWYKF-UHFFFAOYSA-N
XLogP3.77
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289182
methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4298208
N-[(4-fluorophenyl)methyl]-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 4592931
4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate
CID 3259325
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 1309766
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
N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3408389
N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 126479051
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3639013
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 46289155) is methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccc(C(=O)NCc4ccc(OC)cc4)cc3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is KNEFYWBEEYWYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-32-19-10-3-15(4-11-19)14-26-22(29)16-5-8-18(9-6-16)28-23(30)20-12-7-17(24(31)33-2)13-21(20)27-25(28)34/h3-13H,14H2,1-2H3,(H,26,29)(H,27,34).
What are the key properties of methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 475.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 46289155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).