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

C20H22O5S — CID 7402164

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc3c(s2)CC[C@H](C)C3)c(OC)c1
InChIInChI=1S/C20H22O5S/c1-12-4-7-18-13(8-12)9-19(26-18)20(22)25-11-16(21)15-6-5-14(23-2)10-17(15)24-3/h5-6,9-10,12H,4,7-8,11H2,1-3H3/t12-/m0/s1
InChIKeyAYIVOYUEFRSIKE-LBPRGKRZSA-N
MW374.46 g/mol
LogP3.93
Rot. Bonds6

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

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7402164) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7402164
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc3c(s2)CC[C@H](C)C3)c(OC)c1
InChIInChI=1S/C20H22O5S/c1-12-4-7-18-13(8-12)9-19(26-18)20(22)25-11-16(21)15-6-5-14(23-2)10-17(15)24-3/h5-6,9-10,12H,4,7-8,11H2,1-3H3/t12-/m0/s1
InChIKeyAYIVOYUEFRSIKE-LBPRGKRZSA-N
XLogP3.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7489339
[2-(4-methoxyphenyl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4833438
[2-(3-methoxyanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792308
[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
[2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7042560
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
[2-(methylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792142
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7533456
[2-(4-acetamidophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792177
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55402182
N-(2,5-dimethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46797687

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7402164) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COc1ccc(C(=O)COC(=O)c2cc3c(s2)CC[C@H](C)C3)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is AYIVOYUEFRSIKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22O5S/c1-12-4-7-18-13(8-12)9-19(26-18)20(22)25-11-16(21)15-6-5-14(23-2)10-17(15)24-3/h5-6,9-10,12H,4,7-8,11H2,1-3H3/t12-/m0/s1.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7402164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).