N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

C29H28N4O3S2 — CID 3605288

About N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 3605288) has the molecular formula C29H28N4O3S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
• PubChem CID: 3605288
• Molecular Formula: C29H28N4O3S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
• SMILES: CC1(C)Cc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2-c2nc3ccccc3s2)C(C)(C)N1
• InChI: InChI=1S/C29H28N4O3S2/c1-28(2)15-18-23(26-30-19-10-5-6-11-20(19)37-26)27(38-24(18)29(3,4)32-28)31-25(36)16-8-7-9-17(14-16)33-21(34)12-13-22(33)35/h5-11,14,32H,12-13,15H2,1-4H3,(H,31,36)
• InChIKey: JVRKNJZBZHLSDH-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
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)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 3605288) is N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is CC1(C)Cc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2-c2nc3ccccc3s2)C(C)(C)N1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

The InChIKey is JVRKNJZBZHLSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S2/c1-28(2)15-18-23(26-30-19-10-5-6-11-20(19)37-26)27(38-24(18)29(3,4)32-28)31-25(36)16-8-7-9-17(14-16)33-21(34)12-13-22(33)35/h5-11,14,32H,12-13,15H2,1-4H3,(H,31,36).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 544.70 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 3605288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).