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

C21H21N2O3S+ — CID 8828675

IUPACmethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C[n+]2ccc3ccccc3c2)sc2c1CCCC2
InChIInChI=1S/C21H20N2O3S/c1-26-21(25)19-16-8-4-5-9-17(16)27-20(19)22-18(24)13-23-11-10-14-6-2-3-7-15(14)12-23/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3/p+1
InChIKeyZJAOAJAHBGCKBA-UHFFFAOYSA-O
MW381.48 g/mol
LogP3.49
Rot. Bonds4

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

methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8828675) has the molecular formula C21H21N2O3S+ and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8828675
Molecular FormulaC21H21N2O3S+
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Namemethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C[n+]2ccc3ccccc3c2)sc2c1CCCC2
InChIInChI=1S/C21H20N2O3S/c1-26-21(25)19-16-8-4-5-9-17(16)27-20(19)22-18(24)13-23-11-10-14-6-2-3-7-15(14)12-23/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3/p+1
InChIKeyZJAOAJAHBGCKBA-UHFFFAOYSA-O
XLogP3.49
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8877357
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
methyl 2-[(2-pyridin-2-ylsulfonylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 166357764
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2469873
methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41139603
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
methyl 2-[3-(furan-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18863042
methyl 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6122269

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8828675) is methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C[n+]2ccc3ccccc3c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZJAOAJAHBGCKBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O3S/c1-26-21(25)19-16-8-4-5-9-17(16)27-20(19)22-18(24)13-23-11-10-14-6-2-3-7-15(14)12-23/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3/p+1.
What are the key properties of methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8828675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).