acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline

C30H31N5S — CID 145036808

About acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline

acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline (PubChem CID 145036808) has the molecular formula C30H31N5S and a molecular weight of 493.68 g/mol. Its IUPAC name is acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline.

Molecular Properties

• Compound Name: acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline
• PubChem CID: 145036808
• Molecular Formula: C30H31N5S
• Molecular Weight: 493.68 g/mol
• Exact Mass: 493.23
• IUPAC Name: acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline
• SMILES: C#C.C=C/C(=C\C(=C/C)c1ccc(N)c(Cc2nc3nccc(-c4cccs4)c3[nH]2)c1)NC(=C)CC
• InChI: InChI=1S/C28H29N5S.C2H2/c1-5-18(4)31-22(7-3)16-19(6-2)20-10-11-24(29)21(15-20)17-26-32-27-23(25-9-8-14-34-25)12-13-30-28(27)33-26;1-2/h6-16,31H,3-5,17,29H2,1-2H3,(H,30,32,33);1-2H/b19-6+,22-16+
• InChIKey: YVJRPAUCOSCBGJ-KNEWUKSBSA-N
• XLogP: 7.10
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.68
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline?

The IUPAC name of acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline (CID 145036808) is acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline.

What is the SMILES notation for acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline?

The canonical SMILES for acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline is C#C.C=C/C(=C\C(=C/C)c1ccc(N)c(Cc2nc3nccc(-c4cccs4)c3[nH]2)c1)NC(=C)CC.

What is the InChIKey of acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline?

The InChIKey is YVJRPAUCOSCBGJ-KNEWUKSBSA-N. The full InChI is InChI=1S/C28H29N5S.C2H2/c1-5-18(4)31-22(7-3)16-19(6-2)20-10-11-24(29)21(15-20)17-26-32-27-23(25-9-8-14-34-25)12-13-30-28(27)33-26;1-2/h6-16,31H,3-5,17,29H2,1-2H3,(H,30,32,33);1-2H/b19-6+,22-16+;.

What are the key properties of acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline?

acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline has a molecular weight of 493.68 g/mol, XLogP of 7.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]aniline is sourced from PubChem (CID 145036808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).