(E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile

C39H28N4S6 — CID 144792468

About (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 144792468) has the molecular formula C39H28N4S6 and a molecular weight of 745.08 g/mol. Its IUPAC name is (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 144792468
• Molecular Formula: C39H28N4S6
• Molecular Weight: 745.08 g/mol
• Exact Mass: 744.06
• IUPAC Name: (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: C=c1c(/C=C/C=C(\SC)c2ccc(/C=C(\C#N)c3nccs3)s2)ccc(-c2ccc(-c3ccc(/C=C(\C#N)c4nccs4)s3)s2)/c1=C\CC
• InChI: InChI=1S/C39H28N4S6/c1-4-6-31-25(2)26(7-5-8-34(44-3)35-13-10-29(47-35)21-27(23-40)38-42-17-19-45-38)9-12-32(31)33-15-16-37(49-33)36-14-11-30(48-36)22-28(24-41)39-43-18-20-46-39/h5-22H,2,4H2,1,3H3/b7-5+,27-21+,28-22+,31-6-,34-8-
• InChIKey: GUBACORZKKRTRM-JEGHETQNSA-N
• XLogP: 11.26
• TPSA: 73.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.08
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 144792468) is (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile is C=c1c(/C=C/C=C(\SC)c2ccc(/C=C(\C#N)c3nccs3)s2)ccc(-c2ccc(-c3ccc(/C=C(\C#N)c4nccs4)s3)s2)/c1=C\CC.

What is the InChIKey of (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is GUBACORZKKRTRM-JEGHETQNSA-N. The full InChI is InChI=1S/C39H28N4S6/c1-4-6-31-25(2)26(7-5-8-34(44-3)35-13-10-29(47-35)21-27(23-40)38-42-17-19-45-38)9-12-32(31)33-15-16-37(49-33)36-14-11-30(48-36)22-28(24-41)39-43-18-20-46-39/h5-22H,2,4H2,1,3H3/b7-5+,27-21+,28-22+,31-6-,34-8-.

What are the key properties of (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 745.08 g/mol, XLogP of 11.26, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 144792468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).