ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H24N2O3S2 — CID 3690225

IUPACethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc3ccccc3n2)sc2c1CCC(C)C2
InChIInChI=1S/C23H24N2O3S2/c1-3-28-23(27)21-16-10-8-14(2)12-18(16)30-22(21)25-19(26)13-29-20-11-9-15-6-4-5-7-17(15)24-20/h4-7,9,11,14H,3,8,10,12-13H2,1-2H3,(H,25,26)
InChIKeyVXKGDTCHBXUYQU-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.33
Rot. Bonds6

About ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3690225) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3690225
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Nameethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc3ccccc3n2)sc2c1CCC(C)C2
InChIInChI=1S/C23H24N2O3S2/c1-3-28-23(27)21-16-10-8-14(2)12-18(16)30-22(21)25-19(26)13-29-20-11-9-15-6-4-5-7-17(15)24-20/h4-7,9,11,14H,3,8,10,12-13H2,1-2H3,(H,25,26)
InChIKeyVXKGDTCHBXUYQU-UHFFFAOYSA-N
XLogP5.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009130
Methyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009439
3-[[[2-(3-Methylphenyl)-4-quinolinyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 1220098
Methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate
CID 2168192
Methyl 3-aminothieno[2,3-b]quinoline-2-carboxylate
CID 355513
Methyl 3-({[2-(4-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1008732
Ethyl 4-cyano-3-methyl-5-({[2-(2-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1222047
[2-[(2-Ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3998265
Ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4095436
(2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945244
Ethyl 2-(2-{[6-(4-methyl-2-phenyl-1,3-thiazol-5-YL)pyridazin-3-YL]sulfanyl}acetamido)benzoate
CID 16019377
2-[[6-[(2-Carbethoxyphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]thio]acetic acid
CID 24789603

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3690225) is ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ccc3ccccc3n2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VXKGDTCHBXUYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-3-28-23(27)21-16-10-8-14(2)12-18(16)30-22(21)25-19(26)13-29-20-11-9-15-6-4-5-7-17(15)24-20/h4-7,9,11,14H,3,8,10,12-13H2,1-2H3,(H,25,26).
What are the key properties of ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3690225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).