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

C18H21N2O3S+ — CID 3165336

IUPACethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[n+]2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H20N2O3S/c1-2-23-18(22)16-13-8-4-5-9-14(13)24-17(16)19-15(21)12-20-10-6-3-7-11-20/h3,6-7,10-11H,2,4-5,8-9,12H2,1H3/p+1
InChIKeyYOTGQQJOLGZTGV-UHFFFAOYSA-O
MW345.44 g/mol
LogP2.73
Rot. Bonds5

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

ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3165336) has the molecular formula C18H21N2O3S+ and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3165336
Molecular FormulaC18H21N2O3S+
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Nameethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[n+]2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H20N2O3S/c1-2-23-18(22)16-13-8-4-5-9-14(13)24-17(16)19-15(21)12-20-10-6-3-7-11-20/h3,6-7,10-11H,2,4-5,8-9,12H2,1H3/p+1
InChIKeyYOTGQQJOLGZTGV-UHFFFAOYSA-O
XLogP2.73
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(2-pyridin-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3165336) is ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[n+]2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YOTGQQJOLGZTGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N2O3S/c1-2-23-18(22)16-13-8-4-5-9-14(13)24-17(16)19-15(21)12-20-10-6-3-7-11-20/h3,6-7,10-11H,2,4-5,8-9,12H2,1H3/p+1.
What are the key properties of ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3165336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).