2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine

C32H35N5S — CID 143532837

About 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine

2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine (PubChem CID 143532837) has the molecular formula C32H35N5S and a molecular weight of 521.73 g/mol. Its IUPAC name is 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine
• PubChem CID: 143532837
• Molecular Formula: C32H35N5S
• Molecular Weight: 521.73 g/mol
• Exact Mass: 521.26
• IUPAC Name: 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine
• SMILES: C=C(CCc1cccnc1)NC(Cc1ccc(C(=C)Nc2cc(-c3cccs3)ccc2N)cc1)C(=C)NC
• InChI: InChI=1S/C32H35N5S/c1-22(9-10-26-7-5-17-35-21-26)36-30(24(3)34-4)19-25-11-13-27(14-12-25)23(2)37-31-20-28(15-16-29(31)33)32-8-6-18-38-32/h5-8,11-18,20-21,30,34,36-37H,1-3,9-10,19,33H2,4H3
• InChIKey: AVBJAMWAFWZIDE-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 75.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.73
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine?

The IUPAC name of 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine (CID 143532837) is 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine.

What is the SMILES notation for 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine?

The canonical SMILES for 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine is C=C(CCc1cccnc1)NC(Cc1ccc(C(=C)Nc2cc(-c3cccs3)ccc2N)cc1)C(=C)NC.

What is the InChIKey of 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine?

The InChIKey is AVBJAMWAFWZIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5S/c1-22(9-10-26-7-5-17-35-21-26)36-30(24(3)34-4)19-25-11-13-27(14-12-25)23(2)37-31-20-28(15-16-29(31)33)32-8-6-18-38-32/h5-8,11-18,20-21,30,34,36-37H,1-3,9-10,19,33H2,4H3.

What are the key properties of 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine?

2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine has a molecular weight of 521.73 g/mol, XLogP of 6.86, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-[4-[3-(methylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 143532837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).