ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C19H19N2O3S2+ — CID 8717649

IUPACethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)C[n+]1ccccc1C
InChIInChI=1S/C19H18N2O3S2/c1-3-24-19(23)17-14(15-8-6-10-25-15)12-26-18(17)20-16(22)11-21-9-5-4-7-13(21)2/h4-10,12H,3,11H2,1-2H3/p+1
InChIKeyCBLBTJKDUCJKSV-UHFFFAOYSA-O
MW387.51 g/mol
LogP3.89
Rot. Bonds6

About ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 8717649) has the molecular formula C19H19N2O3S2+ and a molecular weight of 387.51 g/mol. Its IUPAC name is ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID8717649
Molecular FormulaC19H19N2O3S2+
Molecular Weight387.51 g/mol
Exact Mass387.08
IUPAC Nameethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)C[n+]1ccccc1C
InChIInChI=1S/C19H18N2O3S2/c1-3-24-19(23)17-14(15-8-6-10-25-15)12-26-18(17)20-16(22)11-21-9-5-4-7-13(21)2/h4-10,12H,3,11H2,1-2H3/p+1
InChIKeyCBLBTJKDUCJKSV-UHFFFAOYSA-O
XLogP3.89
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8826819
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55470446
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 5032958
ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55484502
ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 166213461
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643
ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55843325
ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 2513706
ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 5131629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 8717649) is ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C[n+]1ccccc1C.
What is the InChIKey of ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is CBLBTJKDUCJKSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N2O3S2/c1-3-24-19(23)17-14(15-8-6-10-25-15)12-26-18(17)20-16(22)11-21-9-5-4-7-13(21)2/h4-10,12H,3,11H2,1-2H3/p+1.
What are the key properties of ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 387.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 8717649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).