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

IUPACethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1c(S)n(-c2ccccc2C)c2ccc(C)c[n+]12
InChIInChI=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
InChIKeyVGUCMQRIYLVBHN-UHFFFAOYSA-O
MW534.71 g/mol
LogP6.34
Rot. Bonds6

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 Nameethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID2459142
Molecular FormulaC27H24N3O3S3+
Molecular Weight534.71 g/mol
Exact Mass534.10
IUPAC Nameethyl 2-[[6-methyl-1-(2-methylphenyl)-2-sulfanylimidazo[1,2-a]pyridin-4-ium-3-carbonyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1c(S)n(-c2ccccc2C)c2ccc(C)c[n+]12
InChIInChI=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
InChIKeyVGUCMQRIYLVBHN-UHFFFAOYSA-O
XLogP6.34
TPSA64.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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

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Related Compounds

ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 118712842
5-Acetyl-4-methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 646857
Methyl 2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
CID 3214198
Ethyl 4-(3-{3-[(thiophen-2-YL)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamido)benzoate
CID 16009266
Ethyl 3-(3-phenylphenyl)-6-(3-thienyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 71699385
Ethyl 2-anilino-5-(6-bromoimidazo[1,2-a]pyridine-3-carbonyl)-4-methylthiophene-3-carboxylate
CID 145964413
Ethyl 2-anilino-4-methyl-5-(6-methylimidazo[1,2-a]pyridine-3-carbonyl)thiophene-3-carboxylate
CID 145975156
ethyl 2-[[4-[8-amino-3-[(2S,4R)-4-fluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 177935664
methyl 2-[[4-[8-amino-3-[(2S,4R)-4-fluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 177935668
methyl 2-[[4-[8-amino-3-[(2S,4S)-4-fluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 177935671
ethyl 2-[[4-[8-amino-3-[(2S,4S)-4-fluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 177935696
ethyl 2-[(1H-benzimidazol-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1068923

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).