N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide

C24H22N2O2S2 — CID 3575425

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide (PubChem CID 3575425) has the molecular formula C24H22N2O2S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide
• PubChem CID: 3575425
• Molecular Formula: C24H22N2O2S2
• Molecular Weight: 434.59 g/mol
• Exact Mass: 434.11
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide
• SMILES: CCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1
• InChI: InChI=1S/C24H22N2O2S2/c1-2-28-16-13-11-15(12-14-16)22(27)26-24-21(17-7-3-5-9-19(17)29-24)23-25-18-8-4-6-10-20(18)30-23/h4,6,8,10-14H,2-3,5,7,9H2,1H3,(H,26,27)
• InChIKey: WZUJMZILPXHGMJ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide (CID 3575425) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide?

The InChIKey is WZUJMZILPXHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S2/c1-2-28-16-13-11-15(12-14-16)22(27)26-24-21(17-7-3-5-9-19(17)29-24)23-25-18-8-4-6-10-20(18)30-23/h4,6,8,10-14H,2-3,5,7,9H2,1H3,(H,26,27).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide?

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide has a molecular weight of 434.59 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 3575425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).