8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C27H30N6O2S2 — CID 143717139

About 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 143717139) has the molecular formula C27H30N6O2S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• PubChem CID: 143717139
• Molecular Formula: C27H30N6O2S2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.19
• IUPAC Name: 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• SMILES: C=Nc1ccc(CNC(=O)c2cccn3c(C(=O)NCCC(C)C)c(-c4ccsc4)nc23)cc1SCN
• InChI: InChI=1S/C27H30N6O2S2/c1-17(2)8-10-30-27(35)24-23(19-9-12-36-15-19)32-25-20(5-4-11-33(24)25)26(34)31-14-18-6-7-21(29-3)22(13-18)37-16-28/h4-7,9,11-13,15,17H,3,8,10,14,16,28H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: TVXVMJYCZVGRTJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 113.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The IUPAC name of 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 143717139) is 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

What is the SMILES notation for 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The canonical SMILES for 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is C=Nc1ccc(CNC(=O)c2cccn3c(C(=O)NCCC(C)C)c(-c4ccsc4)nc23)cc1SCN.

What is the InChIKey of 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The InChIKey is TVXVMJYCZVGRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S2/c1-17(2)8-10-30-27(35)24-23(19-9-12-36-15-19)32-25-20(5-4-11-33(24)25)26(34)31-14-18-6-7-21(29-3)22(13-18)37-16-28/h4-7,9,11-13,15,17H,3,8,10,14,16,28H2,1-2H3,(H,30,35)(H,31,34).

What are the key properties of 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 534.71 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[[3-(aminomethylsulfanyl)-4-(methylideneamino)phenyl]methyl]-3-N-(3-methylbutyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 143717139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).