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

C30H33ClN2O10S — CID 126519477

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

(Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one (PubChem CID 126519477) has the molecular formula C30H33ClN2O10S and a molecular weight of 649.12 g/mol. Its IUPAC name is (Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one
• PubChem CID: 126519477
• Molecular Formula: C30H33ClN2O10S
• Molecular Weight: 649.12 g/mol
• Exact Mass: 648.15
• IUPAC Name: (Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one
• SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N/C=C\C(=O)c3cc(OC)c(OC)c(OC)c3Cl)c2)c(OC)c1
• InChI: InChI=1S/C30H33ClN2O10S/c1-37-19-13-24(38-2)20(25(14-19)39-3)9-11-44(35,36)17-18-12-22(30(43-7)33-16-18)32-10-8-23(34)21-15-26(40-4)28(41-5)29(42-6)27(21)31/h8-16,32H,17H2,1-7H3/b10-8-,11-9+
• InChIKey: GHOVOJITWSBSIH-PNQPDEHRSA-N
• XLogP: 5.19
• TPSA: 140.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.12
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one?

The IUPAC name of (Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one (CID 126519477) is (Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one.

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

The canonical SMILES for (Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N/C=C\C(=O)c3cc(OC)c(OC)c(OC)c3Cl)c2)c(OC)c1.

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

The InChIKey is GHOVOJITWSBSIH-PNQPDEHRSA-N. The full InChI is InChI=1S/C30H33ClN2O10S/c1-37-19-13-24(38-2)20(25(14-19)39-3)9-11-44(35,36)17-18-12-22(30(43-7)33-16-18)32-10-8-23(34)21-15-26(40-4)28(41-5)29(42-6)27(21)31/h8-16,32H,17H2,1-7H3/b10-8-,11-9+.

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

(Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one has a molecular weight of 649.12 g/mol, XLogP of 5.19, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one is sourced from PubChem (CID 126519477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).