N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C25H23N3O4S — CID 3613177

IUPACN-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccc(OC)cc4)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C25H23N3O4S/c1-3-32-20-11-7-18(8-12-20)26-23(29)17-6-13-21-22(14-17)27-25(33)28(24(21)30)15-16-4-9-19(31-2)10-5-16/h4-14H,3,15H2,1-2H3,(H,26,29)(H,27,33)
InChIKeyOSWHLIVLPBOUCA-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.77
Rot. Bonds7

About N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 3613177) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID3613177
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC NameN-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccc(OC)cc4)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C25H23N3O4S/c1-3-32-20-11-7-18(8-12-20)26-23(29)17-6-13-21-22(14-17)27-25(33)28(24(21)30)15-16-4-9-19(31-2)10-5-16/h4-14H,3,15H2,1-2H3,(H,26,29)(H,27,33)
InChIKeyOSWHLIVLPBOUCA-UHFFFAOYSA-N
XLogP4.77
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215319
N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215323
N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3542921
N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 1309766
N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304
N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 39135012
3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24575698
N-(4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248304
3-ethyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60517563
3-benzyl-N-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091458
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 3613177) is N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCOc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccc(OC)cc4)c(=S)[nH]c3c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is OSWHLIVLPBOUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-32-20-11-7-18(8-12-20)26-23(29)17-6-13-21-22(14-17)27-25(33)28(24(21)30)15-16-4-9-19(31-2)10-5-16/h4-14H,3,15H2,1-2H3,(H,26,29)(H,27,33).
What are the key properties of N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3613177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).