ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H27N2O4S+ — CID 6962060

IUPACethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCCCC2)sc2c1CCC[C@H]2O
InChIInChI=1S/C18H26N2O4S/c1-2-24-18(23)15-12-7-6-8-13(21)16(12)25-17(15)19-14(22)11-20-9-4-3-5-10-20/h13,21H,2-11H2,1H3,(H,19,22)/p+1/t13-/m1/s1
InChIKeyMEAUGNVMUAFHGV-CYBMUJFWSA-O
MW367.49 g/mol
LogP1.30
Rot. Bonds5

About ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6962060) has the molecular formula C18H27N2O4S+ and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6962060
Molecular FormulaC18H27N2O4S+
Molecular Weight367.49 g/mol
Exact Mass367.17
IUPAC Nameethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCCCC2)sc2c1CCC[C@H]2O
InChIInChI=1S/C18H26N2O4S/c1-2-24-18(23)15-12-7-6-8-13(21)16(12)25-17(15)19-14(22)11-20-9-4-3-5-10-20/h13,21H,2-11H2,1H3,(H,19,22)/p+1/t13-/m1/s1
InChIKeyMEAUGNVMUAFHGV-CYBMUJFWSA-O
XLogP1.30
TPSA80.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-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 (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1115383
ethyl 2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3524869
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8895695
ethyl 6-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5102314
ethyl 2-[[2-(2-methylpiperidin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3580600
ethyl 2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3578659
methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986432
ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6961127
ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2459240
diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 2682032
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2118603

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6962060) is ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CCCCC2)sc2c1CCC[C@H]2O.
What is the InChIKey of ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MEAUGNVMUAFHGV-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H26N2O4S/c1-2-24-18(23)15-12-7-6-8-13(21)16(12)25-17(15)19-14(22)11-20-9-4-3-5-10-20/h13,21H,2-11H2,1H3,(H,19,22)/p+1/t13-/m1/s1.
What are the key properties of ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-7-hydroxy-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6962060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).