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

C20H23NO3S — CID 3464336

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)cc1
InChIInChI=1S/C20H23NO3S/c1-13-3-6-15(7-4-13)11-21-19(22)12-24-20(23)18-10-16-9-14(2)5-8-17(16)25-18/h3-4,6-7,10,14H,5,8-9,11-12H2,1-2H3,(H,21,22)
InChIKeyLOCLBDJAIVZBKV-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.65
Rot. Bonds5

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

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 3464336) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID3464336
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)cc1
InChIInChI=1S/C20H23NO3S/c1-13-3-6-15(7-4-13)11-21-19(22)12-24-20(23)18-10-16-9-14(2)5-8-17(16)25-18/h3-4,6-7,10,14H,5,8-9,11-12H2,1-2H3,(H,21,22)
InChIKeyLOCLBDJAIVZBKV-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 3464336) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Cc1ccc(CNC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is LOCLBDJAIVZBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-13-3-6-15(7-4-13)11-21-19(22)12-24-20(23)18-10-16-9-14(2)5-8-17(16)25-18/h3-4,6-7,10,14H,5,8-9,11-12H2,1-2H3,(H,21,22).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3464336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).