ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C27H24N3O3S3+ — CID 2459142

About ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 2459142) has the molecular formula C27H24N3O3S3+ and a molecular weight of 534.71 g/mol. Its IUPAC name is ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• PubChem CID: 2459142
• Molecular Formula: C27H24N3O3S3+
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.10
• IUPAC Name: ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1c(S)n(-c2ccccc2C)c2ccc(C)c[n+]12
• InChI: InChI=1S/C27H23N3O3S3/c1-4-33-27(32)22-18(20-10-7-13-35-20)15-36-25(22)28-24(31)23-26(34)30(19-9-6-5-8-17(19)3)21-12-11-16(2)14-29(21)23/h5-15H,4H2,1-3H3,(H-,28,31,32,34)/p+1
• InChIKey: VGUCMQRIYLVBHN-UHFFFAOYSA-O
• XLogP: 6.34
• TPSA: 64.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 2459142) is ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1c(S)n(-c2ccccc2C)c2ccc(C)c[n+]12.

What is the InChIKey of ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The InChIKey is VGUCMQRIYLVBHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23N3O3S3/c1-4-33-27(32)22-18(20-10-7-13-35-20)15-36-25(22)28-24(31)23-26(34)30(19-9-6-5-8-17(19)3)21-12-11-16(2)14-29(21)23/h5-15H,4H2,1-3H3,(H-,28,31,32,34)/p+1.

What are the key properties of ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 534.71 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 2459142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).