N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C27H26N4O2S2 — CID 43950730

About N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 43950730) has the molecular formula C27H26N4O2S2 and a molecular weight of 502.67 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]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
• PubChem CID: 43950730
• Molecular Formula: C27H26N4O2S2
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.15
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
• SMILES: CCN1CCc2c(sc(NC(=O)C3CC(=O)N(c4ccccc4)C3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C27H26N4O2S2/c1-2-30-13-12-19-22(16-30)35-27(24(19)26-28-20-10-6-7-11-21(20)34-26)29-25(33)17-14-23(32)31(15-17)18-8-4-3-5-9-18/h3-11,17H,2,12-16H2,1H3,(H,29,33)
• InChIKey: JTPQROSTSRCCKA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-5-oxo-1-phenylpyrrolidine-3-carboxamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 43950730) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

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]-5-oxo-1-phenylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is CCN1CCc2c(sc(NC(=O)C3CC(=O)N(c4ccccc4)C3)c2-c2nc3ccccc3s2)C1.

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]-5-oxo-1-phenylpyrrolidine-3-carboxamide?

The InChIKey is JTPQROSTSRCCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S2/c1-2-30-13-12-19-22(16-30)35-27(24(19)26-28-20-10-6-7-11-21(20)34-26)29-25(33)17-14-23(32)31(15-17)18-8-4-3-5-9-18/h3-11,17H,2,12-16H2,1H3,(H,29,33).

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]-5-oxo-1-phenylpyrrolidine-3-carboxamide?

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 502.67 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 43950730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).