[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate

C23H24N4O5S — CID 55522132

IUPAC[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(-n3cccn3)nc2)sc2c1CCC(C)C2
InChIInChI=1S/C23H24N4O5S/c1-3-31-23(30)20-16-7-5-14(2)11-17(16)33-21(20)26-19(28)13-32-22(29)15-6-8-18(24-12-15)27-10-4-9-25-27/h4,6,8-10,12,14H,3,5,7,11,13H2,1-2H3,(H,26,28)
InChIKeyYDCGUYLIFBIWNB-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.43
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate

[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate (PubChem CID 55522132) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
PubChem CID55522132
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(-n3cccn3)nc2)sc2c1CCC(C)C2
InChIInChI=1S/C23H24N4O5S/c1-3-31-23(30)20-16-7-5-14(2)11-17(16)33-21(20)26-19(28)13-32-22(29)15-6-8-18(24-12-15)27-10-4-9-25-27/h4,6,8-10,12,14H,3,5,7,11,13H2,1-2H3,(H,26,28)
InChIKeyYDCGUYLIFBIWNB-UHFFFAOYSA-N
XLogP3.43
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3669938
[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2435282
ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295
ethyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880
ethyl 2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4832638
ethyl (6S)-2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2539537
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802779
ethyl 6-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3136960
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanolate
CID 2548372

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate (CID 55522132) is [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(-n3cccn3)nc2)sc2c1CCC(C)C2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The InChIKey is YDCGUYLIFBIWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-3-31-23(30)20-16-7-5-14(2)11-17(16)33-21(20)26-19(28)13-32-22(29)15-6-8-18(24-12-15)27-10-4-9-25-27/h4,6,8-10,12,14H,3,5,7,11,13H2,1-2H3,(H,26,28).
What are the key properties of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 55522132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).