N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C31H24N4O3S2 — CID 4985735

About N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 4985735) has the molecular formula C31H24N4O3S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• PubChem CID: 4985735
• Molecular Formula: C31H24N4O3S2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.13
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• SMILES: O=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C31H24N4O3S2/c36-26(18-35-30(37)20-10-4-5-11-21(20)31(35)38)33-29-27(28-32-23-12-6-7-13-24(23)39-28)22-14-15-34(17-25(22)40-29)16-19-8-2-1-3-9-19/h1-13H,14-18H2,(H,33,36)
• InChIKey: OBDPTQKQFKLLHI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.82
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-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 4985735) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2.

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

The InChIKey is OBDPTQKQFKLLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O3S2/c36-26(18-35-30(37)20-10-4-5-11-21(20)31(35)38)33-29-27(28-32-23-12-6-7-13-24(23)39-28)22-14-15-34(17-25(22)40-29)16-19-8-2-1-3-9-19/h1-13H,14-18H2,(H,33,36).

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 564.69 g/mol, XLogP of 5.82, 6 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-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 4985735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).