[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C20H21ClO4S — CID 7489187

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H]1CCc2sc(C(=O)OCC(=O)c3ccc(OC)c(Cl)c3)cc2C1
InChIInChI=1S/C20H21ClO4S/c1-3-12-4-7-18-14(8-12)10-19(26-18)20(23)25-11-16(22)13-5-6-17(24-2)15(21)9-13/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3/t12-/m1/s1
InChIKeyDSWNPPSITSLDHR-GFCCVEGCSA-N
MW392.90 g/mol
LogP4.96
Rot. Bonds6

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7489187) has the molecular formula C20H21ClO4S and a molecular weight of 392.90 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7489187
Molecular FormulaC20H21ClO4S
Molecular Weight392.90 g/mol
Exact Mass392.08
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H]1CCc2sc(C(=O)OCC(=O)c3ccc(OC)c(Cl)c3)cc2C1
InChIInChI=1S/C20H21ClO4S/c1-3-12-4-7-18-14(8-12)10-19(26-18)20(23)25-11-16(22)13-5-6-17(24-2)15(21)9-13/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3/t12-/m1/s1
InChIKeyDSWNPPSITSLDHR-GFCCVEGCSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363483
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363592
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16556419
[2-[2-(4-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 41185556
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363481
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42978512
[2-(4-methoxyphenyl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4833438
[2-(tert-butylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668453
[2-(ethoxycarbonylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363502
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508520
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4008125
[2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2503441

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7489187) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@@H]1CCc2sc(C(=O)OCC(=O)c3ccc(OC)c(Cl)c3)cc2C1.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is DSWNPPSITSLDHR-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21ClO4S/c1-3-12-4-7-18-14(8-12)10-19(26-18)20(23)25-11-16(22)13-5-6-17(24-2)15(21)9-13/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3/t12-/m1/s1.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 392.90 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7489187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).