(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one

C31H30N2O7S — CID 126519340

About (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one

(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 126519340) has the molecular formula C31H30N2O7S and a molecular weight of 574.66 g/mol. Its IUPAC name is (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one
• PubChem CID: 126519340
• Molecular Formula: C31H30N2O7S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.18
• IUPAC Name: (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one
• SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N/C=C\C(=O)c3ccc4ccccc4c3)c2)c(OC)c1
• InChI: InChI=1S/C31H30N2O7S/c1-37-25-17-29(38-2)26(30(18-25)39-3)12-14-41(35,36)20-21-15-27(31(40-4)33-19-21)32-13-11-28(34)24-10-9-22-7-5-6-8-23(22)16-24/h5-19,32H,20H2,1-4H3/b13-11-,14-12+
• InChIKey: BMINILFQIVRPPL-HEEUSZRZSA-N
• XLogP: 5.66
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	5.66
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 (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one (CID 126519340) is (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one?

The canonical SMILES for (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N/C=C\C(=O)c3ccc4ccccc4c3)c2)c(OC)c1.

What is the InChIKey of (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one?

The InChIKey is BMINILFQIVRPPL-HEEUSZRZSA-N. The full InChI is InChI=1S/C31H30N2O7S/c1-37-25-17-29(38-2)26(30(18-25)39-3)12-14-41(35,36)20-21-15-27(31(40-4)33-19-21)32-13-11-28(34)24-10-9-22-7-5-6-8-23(22)16-24/h5-19,32H,20H2,1-4H3/b13-11-,14-12+.

What are the key properties of (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one?

(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 574.66 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 126519340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).