[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21NO5S — CID 7835239

About [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7835239) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7835239
• Molecular Formula: C20H21NO5S
• Molecular Weight: 387.46 g/mol
• Exact Mass: 387.11
• IUPAC Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21NO5S/c1-12(26-20(23)15-10-27-18-5-3-2-4-14(15)18)19(22)21-9-13-6-7-16-17(8-13)25-11-24-16/h6-8,10,12H,2-5,9,11H2,1H3,(H,21,22)/t12-/m1/s1
• InChIKey: KAAGPXKHVGVNQQ-GFCCVEGCSA-N
• XLogP: 3.22
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.46
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7835239) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is KAAGPXKHVGVNQQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-12(26-20(23)15-10-27-18-5-3-2-4-14(15)18)19(22)21-9-13-6-7-16-17(8-13)25-11-24-16/h6-8,10,12H,2-5,9,11H2,1H3,(H,21,22)/t12-/m1/s1.

What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7835239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).