2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide

C26H24N4O3S — CID 5172115

IUPAC2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NN=Cc3ccc(C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H24N4O3S/c1-3-33-21-14-12-20(13-15-21)30-25(32)22-6-4-5-7-23(22)28-26(30)34-17-24(31)29-27-16-19-10-8-18(2)9-11-19/h4-16H,3,17H2,1-2H3,(H,29,31)
InChIKeyJZQBVIAVDGBPPI-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.34
Rot. Bonds8

About 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide

2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide (PubChem CID 5172115) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
PubChem CID5172115
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NN=Cc3ccc(C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H24N4O3S/c1-3-33-21-14-12-20(13-15-21)30-25(32)22-6-4-5-7-23(22)28-26(30)34-17-24(31)29-27-16-19-10-8-18(2)9-11-19/h4-16H,3,17H2,1-2H3,(H,29,31)
InChIKeyJZQBVIAVDGBPPI-UHFFFAOYSA-N
XLogP4.34
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5172120
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1391309
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6079222
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 39818274
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136689616
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6865416
N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5169699
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5172121
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1391136
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135648225

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide (CID 5172115) is 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide is CCOc1ccc(-n2c(SCC(=O)NN=Cc3ccc(C)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide?
The InChIKey is JZQBVIAVDGBPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-3-33-21-14-12-20(13-15-21)30-25(32)22-6-4-5-7-23(22)28-26(30)34-17-24(31)29-27-16-19-10-8-18(2)9-11-19/h4-16H,3,17H2,1-2H3,(H,29,31).
What are the key properties of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide?
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide has a molecular weight of 472.57 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5172115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).