ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H28N2O5S2 — CID 4101871

IUPACethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)S(=O)(=O)c2cn(CC)c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C24H28N2O5S2/c1-4-26-14-20(16-10-6-8-12-18(16)26)33(29,30)15(3)22(27)25-23-21(24(28)31-5-2)17-11-7-9-13-19(17)32-23/h6,8,10,12,14-15H,4-5,7,9,11,13H2,1-3H3,(H,25,27)
InChIKeyDHEIFMUDJPGKQK-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.58
Rot. Bonds7

About ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4101871) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4101871
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Nameethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)S(=O)(=O)c2cn(CC)c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C24H28N2O5S2/c1-4-26-14-20(16-10-6-8-12-18(16)26)33(29,30)15(3)22(27)25-23-21(24(28)31-5-2)17-11-7-9-13-19(17)32-23/h6,8,10,12,14-15H,4-5,7,9,11,13H2,1-3H3,(H,25,27)
InChIKeyDHEIFMUDJPGKQK-UHFFFAOYSA-N
XLogP4.58
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-1H-indole-3-carboxylate
CID 952050
methyl 3-{2-[2-(4-fluoroanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-benzothiophene-2-carboxylate
CID 3845873
Ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate
CID 2157573
ethyl 4-({[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetyl}amino)benzoate
CID 2203061
Ethyl 2-{2-[(1-{2-[(2,6-difluorophenyl)formamido]ethyl}-1H-indol-3-YL)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 3373852
Ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4095436
ethyl 2-(2-((1H-indol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4178118
ethyl 2-[2-(1-methylindol-3-yl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4459199
ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 4693061
Ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5019563
Ethyl 2-{2-[(1-{2-[(2-methoxyphenyl)formamido]ethyl}-1H-indol-3-YL)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 5111022
methyl 2-(2-{3-[(2-fluorophenyl)methanesulfonyl]-1H-indol-1-yl}acetamido)benzoate
CID 16021313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4101871) is ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)S(=O)(=O)c2cn(CC)c3ccccc23)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DHEIFMUDJPGKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-4-26-14-20(16-10-6-8-12-18(16)26)33(29,30)15(3)22(27)25-23-21(24(28)31-5-2)17-11-7-9-13-19(17)32-23/h6,8,10,12,14-15H,4-5,7,9,11,13H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-ethylindol-3-yl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4101871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).