(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C22H24N2O4S — CID 95108880

About (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 95108880) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
• PubChem CID: 95108880
• Molecular Formula: C22H24N2O4S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCc2sc(C(=O)N3CCCC3)cc2C1
• InChI: InChI=1S/C22H24N2O4S/c25-21(23-16-4-5-17-18(13-16)28-10-9-27-17)14-3-6-19-15(11-14)12-20(29-19)22(26)24-7-1-2-8-24/h4-5,12-14H,1-3,6-11H2,(H,23,25)/t14-/m0/s1
• InChIKey: BWZRDPGDNCWQNL-AWEZNQCLSA-N
• XLogP: 3.50
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?

The IUPAC name of (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 95108880) is (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

What is the SMILES notation for (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?

The canonical SMILES for (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCc2sc(C(=O)N3CCCC3)cc2C1.

What is the InChIKey of (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?

The InChIKey is BWZRDPGDNCWQNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-21(23-16-4-5-17-18(13-16)28-10-9-27-17)14-3-6-19-15(11-14)12-20(29-19)22(26)24-7-1-2-8-24/h4-5,12-14H,1-3,6-11H2,(H,23,25)/t14-/m0/s1.

What are the key properties of (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?

(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 95108880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).