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

C19H21NO3S — CID 3924848

IUPAC[2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)NCc3ccccc3)cc2C1
InChIInChI=1S/C19H21NO3S/c1-13-7-8-16-15(9-13)10-17(24-16)19(22)23-12-18(21)20-11-14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H,20,21)
InChIKeyNWSJXWYCFFQILP-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.35
Rot. Bonds5

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

[2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 3924848) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID3924848
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)NCc3ccccc3)cc2C1
InChIInChI=1S/C19H21NO3S/c1-13-7-8-16-15(9-13)10-17(24-16)19(22)23-12-18(21)20-11-14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H,20,21)
InChIKeyNWSJXWYCFFQILP-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 3924848) is [2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC1CCc2sc(C(=O)OCC(=O)NCc3ccccc3)cc2C1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is NWSJXWYCFFQILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-7-8-16-15(9-13)10-17(24-16)19(22)23-12-18(21)20-11-14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H,20,21).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3924848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).