4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C39H59N6PS — CID 168910672

About 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 168910672) has the molecular formula C39H59N6PS and a molecular weight of 674.98 g/mol. Its IUPAC name is 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168910672
• Molecular Formula: C39H59N6PS
• Molecular Weight: 674.98 g/mol
• Exact Mass: 674.43
• IUPAC Name: 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: [H]/N=C(C1=NC(/C(=C/CCC(C)(C)C)CCNC=C)C=C(CCC2CCCN2C)N1)/C(CCC)=C(\C)C1CCCc2sc(P)c(C#N)c21
• InChI: InChI=1S/C39H59N6PS/c1-8-13-31(26(3)30-16-10-17-34-35(30)32(25-40)38(46)47-34)36(41)37-43-28(18-19-29-15-12-23-45(29)7)24-33(44-37)27(20-22-42-9-2)14-11-21-39(4,5)6/h9,14,24,29-30,33,41-42H,2,8,10-13,15-23,46H2,1,3-7H3,(H,43,44)/b27-14+,31-26+,41-36-
• InChIKey: XCKJFEDNIKUMGL-ROHMMPBFSA-N
• XLogP: 8.68
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.98
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 168910672) is 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is [H]/N=C(C1=NC(/C(=C/CCC(C)(C)C)CCNC=C)C=C(CCC2CCCN2C)N1)/C(CCC)=C(\C)C1CCCc2sc(P)c(C#N)c21.

What is the InChIKey of 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is XCKJFEDNIKUMGL-ROHMMPBFSA-N. The full InChI is InChI=1S/C39H59N6PS/c1-8-13-31(26(3)30-16-10-17-34-35(30)32(25-40)38(46)47-34)36(41)37-43-28(18-19-29-15-12-23-45(29)7)24-33(44-37)27(20-22-42-9-2)14-11-21-39(4,5)6/h9,14,24,29-30,33,41-42H,2,8,10-13,15-23,46H2,1,3-7H3,(H,43,44)/b27-14+,31-26+,41-36-.

What are the key properties of 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 674.98 g/mol, XLogP of 8.68, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[4-[(E)-1-(ethenylamino)-7,7-dimethyloct-3-en-3-yl]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,4-dihydropyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168910672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).