4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide

C23H27N3O5S — CID 4154665

IUPAC4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide
SMILESCCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCOC)cc3)c(=O)c2cc1OCC
InChIInChI=1S/C23H27N3O5S/c1-4-30-19-12-17-18(13-20(19)31-5-2)25-23(32)26(22(17)28)14-15-6-8-16(9-7-15)21(27)24-10-11-29-3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,27)(H,25,32)
InChIKeyYLCHYDXTUMPRPF-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.28
Rot. Bonds10

About 4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide

4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 4154665) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide
PubChem CID4154665
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide
SMILESCCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCOC)cc3)c(=O)c2cc1OCC
InChIInChI=1S/C23H27N3O5S/c1-4-30-19-12-17-18(13-20(19)31-5-2)25-23(32)26(22(17)28)14-15-6-8-16(9-7-15)21(27)24-10-11-29-3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,27)(H,25,32)
InChIKeyYLCHYDXTUMPRPF-UHFFFAOYSA-N
XLogP3.28
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide (CID 4154665) is 4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide is CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCOC)cc3)c(=O)c2cc1OCC.
What is the InChIKey of 4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is YLCHYDXTUMPRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-4-30-19-12-17-18(13-20(19)31-5-2)25-23(32)26(22(17)28)14-15-6-8-16(9-7-15)21(27)24-10-11-29-3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,27)(H,25,32).
What are the key properties of 4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide?
4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 457.55 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 4154665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).