3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C36H39N3S — CID 155743235

About 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 155743235) has the molecular formula C36H39N3S and a molecular weight of 545.80 g/mol. Its IUPAC name is 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

• Compound Name: 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• PubChem CID: 155743235
• Molecular Formula: C36H39N3S
• Molecular Weight: 545.80 g/mol
• Exact Mass: 545.29
• IUPAC Name: 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• SMILES: C=C(Nc1sc2c(c1C(=C)N)CCCC2)c1ccc(CC(C)C(=C)Nc2ccc(Cc3ccccc3)cc2)cc1
• InChI: InChI=1S/C36H39N3S/c1-24(26(3)38-32-20-16-30(17-21-32)23-28-10-6-5-7-11-28)22-29-14-18-31(19-15-29)27(4)39-36-35(25(2)37)33-12-8-9-13-34(33)40-36/h5-7,10-11,14-21,24,38-39H,2-4,8-9,12-13,22-23,37H2,1H3
• InChIKey: OHALRTKYDGLUOA-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 50.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.80
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?

The IUPAC name of 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 155743235) is 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

What is the SMILES notation for 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?

The canonical SMILES for 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is C=C(Nc1sc2c(c1C(=C)N)CCCC2)c1ccc(CC(C)C(=C)Nc2ccc(Cc3ccccc3)cc2)cc1.

What is the InChIKey of 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?

The InChIKey is OHALRTKYDGLUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3S/c1-24(26(3)38-32-20-16-30(17-21-32)23-28-10-6-5-7-11-28)22-29-14-18-31(19-15-29)27(4)39-36-35(25(2)37)33-12-8-9-13-34(33)40-36/h5-7,10-11,14-21,24,38-39H,2-4,8-9,12-13,22-23,37H2,1H3.

What are the key properties of 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?

3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 545.80 g/mol, XLogP of 9.03, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoethenyl)-N-[1-[4-[3-(4-benzylanilino)-2-methylbut-3-enyl]phenyl]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 155743235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).