N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C24H29N3O3S — CID 27823112

IUPACN-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCCOc1ccc(CN(C)C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C24H29N3O3S/c1-3-30-19-14-12-18(13-15-19)17-26(2)22(28)11-5-4-8-16-27-23(29)20-9-6-7-10-21(20)25-24(27)31/h6-7,9-10,12-15H,3-5,8,11,16-17H2,1-2H3,(H,25,31)
InChIKeyYZDJTKVULNCPHX-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.68
Rot. Bonds10

About N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 27823112) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID27823112
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCCOc1ccc(CN(C)C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C24H29N3O3S/c1-3-30-19-14-12-18(13-15-19)17-26(2)22(28)11-5-4-8-16-27-23(29)20-9-6-7-10-21(20)25-24(27)31/h6-7,9-10,12-15H,3-5,8,11,16-17H2,1-2H3,(H,25,31)
InChIKeyYZDJTKVULNCPHX-UHFFFAOYSA-N
XLogP4.68
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3459692
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24551831
N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 38252824
N-ethyl-N-(2-hydroxyethyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78855803
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
7-amino-N-[(4-ethoxyphenyl)methyl]-N-methylheptanamide
CID 60938150
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18113379
5-bromo-N-[(4-ethoxyphenyl)methyl]-N-methylpentanamide
CID 107909192
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
N-[(4-ethoxyphenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79017080
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 27823112) is N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is CCOc1ccc(CN(C)C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is YZDJTKVULNCPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-3-30-19-14-12-18(13-15-19)17-26(2)22(28)11-5-4-8-16-27-23(29)20-9-6-7-10-21(20)25-24(27)31/h6-7,9-10,12-15H,3-5,8,11,16-17H2,1-2H3,(H,25,31).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 439.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 27823112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).