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

C24H22N2OS3 — CID 41028320

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

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide (PubChem CID 41028320) has the molecular formula C24H22N2OS3 and a molecular weight of 450.65 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
• PubChem CID: 41028320
• Molecular Formula: C24H22N2OS3
• Molecular Weight: 450.65 g/mol
• Exact Mass: 450.09
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
• SMILES: CCSc1ccccc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2
• InChI: InChI=1S/C24H22N2OS3/c1-2-28-18-12-6-4-10-16(18)22(27)26-24-21(15-9-3-7-13-19(15)29-24)23-25-17-11-5-8-14-20(17)30-23/h4-6,8,10-12,14H,2-3,7,9,13H2,1H3,(H,26,27)
• InChIKey: HBIWFLADKOIOSD-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 41.99 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	450.65
LogP ≤ 5	7.27
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]-2-ethylsulfanylbenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide (CID 41028320) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide is CCSc1ccccc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2.

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

The InChIKey is HBIWFLADKOIOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS3/c1-2-28-18-12-6-4-10-16(18)22(27)26-24-21(15-9-3-7-13-19(15)29-24)23-25-17-11-5-8-14-20(17)30-23/h4-6,8,10-12,14H,2-3,7,9,13H2,1H3,(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]-2-ethylsulfanylbenzamide?

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide has a molecular weight of 450.65 g/mol, XLogP of 7.27, 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]-2-ethylsulfanylbenzamide is sourced from PubChem (CID 41028320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).