2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione

C31H39FN4S — CID 143345226

About 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione

2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione (PubChem CID 143345226) has the molecular formula C31H39FN4S and a molecular weight of 518.75 g/mol. Its IUPAC name is 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione.

Molecular Properties

• Compound Name: 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione
• PubChem CID: 143345226
• Molecular Formula: C31H39FN4S
• Molecular Weight: 518.75 g/mol
• Exact Mass: 518.29
• IUPAC Name: 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione
• SMILES: C=C/C(CNC1=CC(C)C1=S)=C(/F)C=C=CC(C)CNC(=C)C1=N/C(=C/C(=C)C)N(C)C(C(=C)C)C=C1
• InChI: InChI=1S/C31H39FN4S/c1-10-25(19-34-28-17-23(7)31(28)37)26(32)13-11-12-22(6)18-33-24(8)27-14-15-29(21(4)5)36(9)30(35-27)16-20(2)3/h10,12-17,22-23,29,33-34H,1-2,4,8,18-19H2,3,5-7,9H3/b26-25-,30-16-
• InChIKey: RETOHUQDHLOPDC-BGOYUVJRSA-N
• XLogP: 6.64
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.75
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione?

The IUPAC name of 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione (CID 143345226) is 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione.

What is the SMILES notation for 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione?

The canonical SMILES for 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione is C=C/C(CNC1=CC(C)C1=S)=C(/F)C=C=CC(C)CNC(=C)C1=N/C(=C/C(=C)C)N(C)C(C(=C)C)C=C1.

What is the InChIKey of 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione?

The InChIKey is RETOHUQDHLOPDC-BGOYUVJRSA-N. The full InChI is InChI=1S/C31H39FN4S/c1-10-25(19-34-28-17-23(7)31(28)37)26(32)13-11-12-22(6)18-33-24(8)27-14-15-29(21(4)5)36(9)30(35-27)16-20(2)3/h10,12-17,22-23,29,33-34H,1-2,4,8,18-19H2,3,5-7,9H3/b26-25-,30-16-.

What are the key properties of 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione?

2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione has a molecular weight of 518.75 g/mol, XLogP of 6.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione is sourced from PubChem (CID 143345226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).