N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C26H24N4O3S — CID 1187832

IUPACN-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C(C)=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N4O3S/c1-17-8-12-20(13-9-17)30-25(32)22-6-4-5-7-23(22)27-26(30)34-16-24(31)29-28-18(2)19-10-14-21(33-3)15-11-19/h4-15H,16H2,1-3H3,(H,29,31)
InChIKeyAKQUIIYLWVCOTB-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.34
Rot. Bonds7

About N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 1187832) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID1187832
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC NameN-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C(C)=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N4O3S/c1-17-8-12-20(13-9-17)30-25(32)22-6-4-5-7-23(22)27-26(30)34-16-24(31)29-28-18(2)19-10-14-21(33-3)15-11-19/h4-15H,16H2,1-3H3,(H,29,31)
InChIKeyAKQUIIYLWVCOTB-UHFFFAOYSA-N
XLogP4.34
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 1187832) is N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(C(C)=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is AKQUIIYLWVCOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-8-12-20(13-9-17)30-25(32)22-6-4-5-7-23(22)27-26(30)34-16-24(31)29-28-18(2)19-10-14-21(33-3)15-11-19/h4-15H,16H2,1-3H3,(H,29,31).
What are the key properties of N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 472.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1187832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).