ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C21H22N3O4S+ — CID 8829031

IUPACethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[n+]2ccc3ccccc3c2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H21N3O4S/c1-4-28-21(27)17-13(2)18(19(26)22-3)29-20(17)23-16(25)12-24-10-9-14-7-5-6-8-15(14)11-24/h5-11H,4,12H2,1-3H3,(H-,22,23,25,26,27)/p+1
InChIKeyBTIVYXFUIYSMIR-UHFFFAOYSA-O
MW412.49 g/mol
LogP2.67
Rot. Bonds6

About ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 8829031) has the molecular formula C21H22N3O4S+ and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID8829031
Molecular FormulaC21H22N3O4S+
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Nameethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[n+]2ccc3ccccc3c2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H21N3O4S/c1-4-28-21(27)17-13(2)18(19(26)22-3)29-20(17)23-16(25)12-24-10-9-14-7-5-6-8-15(14)11-24/h5-11H,4,12H2,1-3H3,(H-,22,23,25,26,27)/p+1
InChIKeyBTIVYXFUIYSMIR-UHFFFAOYSA-O
XLogP2.67
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8857116
ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate
CID 8829202
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684463
ethyl 2-[[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55639096
ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4830803
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 7254831
ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42070530
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[2-(2-methylindol-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 34771944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 8829031) is ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[n+]2ccc3ccccc3c2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is BTIVYXFUIYSMIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O4S/c1-4-28-21(27)17-13(2)18(19(26)22-3)29-20(17)23-16(25)12-24-10-9-14-7-5-6-8-15(14)11-24/h5-11H,4,12H2,1-3H3,(H-,22,23,25,26,27)/p+1.
What are the key properties of ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 8829031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).