[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H23NO5S — CID 7402596

IUPAC[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C21H23NO5S/c1-3-26-20(24)15-6-4-5-7-16(15)22-19(23)12-27-21(25)18-11-14-10-13(2)8-9-17(14)28-18/h4-7,11,13H,3,8-10,12H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyUZSYODCPQVUXFW-ZDUSSCGKSA-N
MW401.48 g/mol
LogP3.85
Rot. Bonds6

About [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7402596) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7402596
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C21H23NO5S/c1-3-26-20(24)15-6-4-5-7-16(15)22-19(23)12-27-21(25)18-11-14-10-13(2)8-9-17(14)28-18/h4-7,11,13H,3,8-10,12H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyUZSYODCPQVUXFW-ZDUSSCGKSA-N
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402649
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238966
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402563
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
[2-(2,6-diethylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515823
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792170
[2-(3-acetylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515803
[2-(2,6-difluoroanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515813
[2-(2-methylanilino)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363589
[2-(3-fluoroanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401640
[2-(methylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792142
(2-benzamido-2-oxoethyl) (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792206

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7402596) is [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2.
What is the InChIKey of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is UZSYODCPQVUXFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-26-20(24)15-6-4-5-7-16(15)22-19(23)12-27-21(25)18-11-14-10-13(2)8-9-17(14)28-18/h4-7,11,13H,3,8-10,12H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7402596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).