2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

C36H41N3O3S — CID 51370478

IUPAC2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCCOc1ccc(/C=C2\CCCC3=C2NC(SCC(=O)N(c2ccccc2)C(C)C)=NC3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C36H41N3O3S/c1-5-41-30-19-15-26(16-20-30)23-28-11-10-14-32-34(27-17-21-31(22-18-27)42-6-2)37-36(38-35(28)32)43-24-33(40)39(25(3)4)29-12-8-7-9-13-29/h7-9,12-13,15-23,25,34H,5-6,10-11,14,24H2,1-4H3,(H,37,38)/b28-23+
InChIKeyKATSDLLTTWXFEM-WEMUOSSPSA-N
MW595.81 g/mol
LogP8.18
Rot. Bonds10

About 2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 51370478) has the molecular formula C36H41N3O3S and a molecular weight of 595.81 g/mol. Its IUPAC name is 2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID51370478
Molecular FormulaC36H41N3O3S
Molecular Weight595.81 g/mol
Exact Mass595.29
IUPAC Name2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCCOc1ccc(/C=C2\CCCC3=C2NC(SCC(=O)N(c2ccccc2)C(C)C)=NC3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C36H41N3O3S/c1-5-41-30-19-15-26(16-20-30)23-28-11-10-14-32-34(27-17-21-31(22-18-27)42-6-2)37-36(38-35(28)32)43-24-33(40)39(25(3)4)29-12-8-7-9-13-29/h7-9,12-13,15-23,25,34H,5-6,10-11,14,24H2,1-4H3,(H,37,38)/b28-23+
InChIKeyKATSDLLTTWXFEM-WEMUOSSPSA-N
XLogP8.18
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 51370478) is 2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is CCOc1ccc(/C=C2\CCCC3=C2NC(SCC(=O)N(c2ccccc2)C(C)C)=NC3c2ccc(OCC)cc2)cc1.
What is the InChIKey of 2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is KATSDLLTTWXFEM-WEMUOSSPSA-N. The full InChI is InChI=1S/C36H41N3O3S/c1-5-41-30-19-15-26(16-20-30)23-28-11-10-14-32-34(27-17-21-31(22-18-27)42-6-2)37-36(38-35(28)32)43-24-33(40)39(25(3)4)29-12-8-7-9-13-29/h7-9,12-13,15-23,25,34H,5-6,10-11,14,24H2,1-4H3,(H,37,38)/b28-23+.
What are the key properties of 2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 595.81 g/mol, XLogP of 8.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 51370478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).