N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C33H30N6O5S — CID 19300949

About N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19300949) has the molecular formula C33H30N6O5S and a molecular weight of 622.71 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19300949
• Molecular Formula: C33H30N6O5S
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.20
• IUPAC Name: N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3nnnn3-c3ccccc3)c2)cc(OC)c1OC
• InChI: InChI=1S/C33H30N6O5S/c1-42-28-18-22(19-29(43-2)31(28)44-3)17-27(35-32(40)23-11-6-4-7-12-23)33(41)34-24-13-10-16-26(20-24)45-21-30-36-37-38-39(30)25-14-8-5-9-15-25/h4-20H,21H2,1-3H3,(H,34,41)(H,35,40)/b27-17+
• InChIKey: YEQRWVYLKBJAHS-WPWMEQJKSA-N
• XLogP: 5.39
• TPSA: 129.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19300949) is N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3nnnn3-c3ccccc3)c2)cc(OC)c1OC.

What is the InChIKey of N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is YEQRWVYLKBJAHS-WPWMEQJKSA-N. The full InChI is InChI=1S/C33H30N6O5S/c1-42-28-18-22(19-29(43-2)31(28)44-3)17-27(35-32(40)23-11-6-4-7-12-23)33(41)34-24-13-10-16-26(20-24)45-21-30-36-37-38-39(30)25-14-8-5-9-15-25/h4-20H,21H2,1-3H3,(H,34,41)(H,35,40)/b27-17+.

What are the key properties of N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 622.71 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).