N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide

C27H27N3O4S — CID 53344617

IUPACN-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide
SMILESCCOc1ccc(N(Cn2c(=S)n(-c3ccc(OCC)cc3)c(=O)c3ccccc32)C(C)=O)cc1
InChIInChI=1S/C27H27N3O4S/c1-4-33-22-14-10-20(11-15-22)28(19(3)31)18-29-25-9-7-6-8-24(25)26(32)30(27(29)35)21-12-16-23(17-13-21)34-5-2/h6-17H,4-5,18H2,1-3H3
InChIKeyFIZYAJNNJNBRNI-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.33
Rot. Bonds8

About N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide

N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide (PubChem CID 53344617) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide
PubChem CID53344617
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide
SMILESCCOc1ccc(N(Cn2c(=S)n(-c3ccc(OCC)cc3)c(=O)c3ccccc32)C(C)=O)cc1
InChIInChI=1S/C27H27N3O4S/c1-4-33-22-14-10-20(11-15-22)28(19(3)31)18-29-25-9-7-6-8-24(25)26(32)30(27(29)35)21-12-16-23(17-13-21)34-5-2/h6-17H,4-5,18H2,1-3H3
InChIKeyFIZYAJNNJNBRNI-UHFFFAOYSA-N
XLogP5.33
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide (CID 53344617) is N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide is CCOc1ccc(N(Cn2c(=S)n(-c3ccc(OCC)cc3)c(=O)c3ccccc32)C(C)=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide?
The InChIKey is FIZYAJNNJNBRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-4-33-22-14-10-20(11-15-22)28(19(3)31)18-29-25-9-7-6-8-24(25)26(32)30(27(29)35)21-12-16-23(17-13-21)34-5-2/h6-17H,4-5,18H2,1-3H3.
What are the key properties of N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide?
N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide has a molecular weight of 489.60 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]methyl]acetamide is sourced from PubChem (CID 53344617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).