6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile

C34H34N6O5S2 — CID 18831031

About 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile

6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831031) has the molecular formula C34H34N6O5S2 and a molecular weight of 670.82 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831031
• Molecular Formula: C34H34N6O5S2
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.20
• IUPAC Name: 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(NCCc2ccc(OC)c(OC)c2)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C34H34N6O5S2/c1-7-38-30(36-16-15-22-13-14-26(44-5)27(17-22)45-6)24(20(2)25(19-35)31(38)41)18-28-32(42)39(34(46)47-28)29-21(3)37(4)40(33(29)43)23-11-9-8-10-12-23/h8-14,17-18,36H,7,15-16H2,1-6H3/b28-18+
• InChIKey: ZCZFNUIICVMCEU-MTDXEUNCSA-N
• XLogP: 4.92
• TPSA: 123.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831031) is 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(NCCc2ccc(OC)c(OC)c2)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is ZCZFNUIICVMCEU-MTDXEUNCSA-N. The full InChI is InChI=1S/C34H34N6O5S2/c1-7-38-30(36-16-15-22-13-14-26(44-5)27(17-22)45-6)24(20(2)25(19-35)31(38)41)18-28-32(42)39(34(46)47-28)29-21(3)37(4)40(33(29)43)23-11-9-8-10-12-23/h8-14,17-18,36H,7,15-16H2,1-6H3/b28-18+.

What are the key properties of 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 670.82 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).