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

C31H40N4O4S2 — CID 18831009

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

6-[2-(3,4-dimethoxyphenyl)ethylamino]-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831009) has the molecular formula C31H40N4O4S2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethylamino]-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-(3,4-dimethoxyphenyl)ethylamino]-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831009
• Molecular Formula: C31H40N4O4S2
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.25
• IUPAC Name: 6-[2-(3,4-dimethoxyphenyl)ethylamino]-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2NCCc2ccc(OC)c(OC)c2)SC1=S
• InChI: InChI=1S/C31H40N4O4S2/c1-7-10-11-21(8-2)19-35-30(37)27(41-31(35)40)17-23-20(4)24(18-32)29(36)34(9-3)28(23)33-15-14-22-12-13-25(38-5)26(16-22)39-6/h12-13,16-17,21,33H,7-11,14-15,19H2,1-6H3/b27-17+
• InChIKey: GHLOLENHBRREEU-WPWMEQJKSA-N
• XLogP: 6.14
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethylamino]-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831009) is 6-[2-(3,4-dimethoxyphenyl)ethylamino]-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethylamino]-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2NCCc2ccc(OC)c(OC)c2)SC1=S.

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

The InChIKey is GHLOLENHBRREEU-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H40N4O4S2/c1-7-10-11-21(8-2)19-35-30(37)27(41-31(35)40)17-23-20(4)24(18-32)29(36)34(9-3)28(23)33-15-14-22-12-13-25(38-5)26(16-22)39-6/h12-13,16-17,21,33H,7-11,14-15,19H2,1-6H3/b27-17+.

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

6-[2-(3,4-dimethoxyphenyl)ethylamino]-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 596.82 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,4-dimethoxyphenyl)ethylamino]-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).