N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride

C22H23ClN4O3S2 — CID 71778333

About N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride (PubChem CID 71778333) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
• PubChem CID: 71778333
• Molecular Formula: C22H23ClN4O3S2
• Molecular Weight: 491.04 g/mol
• Exact Mass: 490.09
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
• SMILES: CCN1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2-c2nc3ccccc3s2)C1.Cl
• InChI: InChI=1S/C22H22N4O3S2.ClH/c1-2-25-10-9-13-16(11-25)31-22(24-17(27)12-26-18(28)7-8-19(26)29)20(13)21-23-14-5-3-4-6-15(14)30-21;/h3-6H,2,7-12H2,1H3,(H,24,27);1H
• InChIKey: KKPLXOKLHCVTCG-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.04
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride (CID 71778333) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride is CCN1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2-c2nc3ccccc3s2)C1.Cl.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride?

The InChIKey is KKPLXOKLHCVTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2.ClH/c1-2-25-10-9-13-16(11-25)31-22(24-17(27)12-26-18(28)7-8-19(26)29)20(13)21-23-14-5-3-4-6-15(14)30-21;/h3-6H,2,7-12H2,1H3,(H,24,27);1H.

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride?

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride has a molecular weight of 491.04 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 71778333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).