ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate

C24H21N2O3S+ — CID 8829202

IUPACethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[n+]1ccc2ccccc2c1
InChIInChI=1S/C24H20N2O3S/c1-2-29-24(28)22-20(18-9-4-3-5-10-18)16-30-23(22)25-21(27)15-26-13-12-17-8-6-7-11-19(17)14-26/h3-14,16H,2,15H2,1H3/p+1
InChIKeyUTRXSFOGLGUNFN-UHFFFAOYSA-O
MW417.51 g/mol
LogP4.67
Rot. Bonds6

About ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 8829202) has the molecular formula C24H21N2O3S+ and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID8829202
Molecular FormulaC24H21N2O3S+
Molecular Weight417.51 g/mol
Exact Mass417.13
IUPAC Nameethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[n+]1ccc2ccccc2c1
InChIInChI=1S/C24H20N2O3S/c1-2-29-24(28)22-20(18-9-4-3-5-10-18)16-30-23(22)25-21(27)15-26-13-12-17-8-6-7-11-19(17)14-26/h3-14,16H,2,15H2,1H3/p+1
InChIKeyUTRXSFOGLGUNFN-UHFFFAOYSA-O
XLogP4.67
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8826819
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8829031
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18275006

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate (CID 8829202) is ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[n+]1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is UTRXSFOGLGUNFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N2O3S/c1-2-29-24(28)22-20(18-9-4-3-5-10-18)16-30-23(22)25-21(27)15-26-13-12-17-8-6-7-11-19(17)14-26/h3-14,16H,2,15H2,1H3/p+1.
What are the key properties of ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 8829202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).