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

C33H28N4OS2 — CID 5067369

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

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide (PubChem CID 5067369) has the molecular formula C33H28N4OS2 and a molecular weight of 560.75 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide
• PubChem CID: 5067369
• Molecular Formula: C33H28N4OS2
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.17
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide
• SMILES: CC(C)N1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C33H28N4OS2/c1-20(2)37-17-16-23-29(19-37)40-33(30(23)32-35-26-14-8-9-15-28(26)39-32)36-31(38)24-18-27(21-10-4-3-5-11-21)34-25-13-7-6-12-22(24)25/h3-15,18,20H,16-17,19H2,1-2H3,(H,36,38)
• InChIKey: YVRDQCCSHUSZJJ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	8.26
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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide (CID 5067369) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide is CC(C)N1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide?

The InChIKey is YVRDQCCSHUSZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4OS2/c1-20(2)37-17-16-23-29(19-37)40-33(30(23)32-35-26-14-8-9-15-28(26)39-32)36-31(38)24-18-27(21-10-4-3-5-11-21)34-25-13-7-6-12-22(24)25/h3-15,18,20H,16-17,19H2,1-2H3,(H,36,38).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide?

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide has a molecular weight of 560.75 g/mol, XLogP of 8.26, 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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 5067369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).