2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide

C34H29N3O6S — CID 171716212

About 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide

2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 171716212) has the molecular formula C34H29N3O6S and a molecular weight of 607.69 g/mol. Its IUPAC name is 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
• PubChem CID: 171716212
• Molecular Formula: C34H29N3O6S
• Molecular Weight: 607.69 g/mol
• Exact Mass: 607.18
• IUPAC Name: 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
• SMILES: COc1cc(/C=C/C(=O)c2cccc(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)c2)cc(OC)c1OC
• InChI: InChI=1S/C34H29N3O6S/c1-41-29-18-22(19-30(42-2)32(29)43-3)16-17-28(38)23-10-9-11-24(20-23)35-31(39)21-44-34-36-27-15-8-7-14-26(27)33(40)37(34)25-12-5-4-6-13-25/h4-20H,21H2,1-3H3,(H,35,39)/b17-16+
• InChIKey: DTXBYYVWTNTAIR-WUKNDPDISA-N
• XLogP: 6.04
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.69
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

The IUPAC name of 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (CID 171716212) is 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide.

What is the SMILES notation for 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

The canonical SMILES for 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide is COc1cc(/C=C/C(=O)c2cccc(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)c2)cc(OC)c1OC.

What is the InChIKey of 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

The InChIKey is DTXBYYVWTNTAIR-WUKNDPDISA-N. The full InChI is InChI=1S/C34H29N3O6S/c1-41-29-18-22(19-30(42-2)32(29)43-3)16-17-28(38)23-10-9-11-24(20-23)35-31(39)21-44-34-36-27-15-8-7-14-26(27)33(40)37(34)25-12-5-4-6-13-25/h4-20H,21H2,1-3H3,(H,35,39)/b17-16+.

What are the key properties of 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 607.69 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 171716212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).