ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate

C25H23N3O3S2 — CID 2325222

About ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate

ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate (PubChem CID 2325222) has the molecular formula C25H23N3O3S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate
• PubChem CID: 2325222
• Molecular Formula: C25H23N3O3S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.12
• IUPAC Name: ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1
• InChI: InChI=1S/C25H23N3O3S2/c1-2-31-24(29)15-11-13-16(14-12-15)26-25(30)28-23-21(17-7-3-5-9-19(17)32-23)22-27-18-8-4-6-10-20(18)33-22/h4,6,8,10-14H,2-3,5,7,9H2,1H3,(H2,26,28,30)
• InChIKey: ZKKGVJPJEXRHHL-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate (CID 2325222) is ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate.

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

The canonical SMILES for ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1.

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

The InChIKey is ZKKGVJPJEXRHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S2/c1-2-31-24(29)15-11-13-16(14-12-15)26-25(30)28-23-21(17-7-3-5-9-19(17)32-23)22-27-18-8-4-6-10-20(18)33-22/h4,6,8,10-14H,2-3,5,7,9H2,1H3,(H2,26,28,30).

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

ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate has a molecular weight of 477.61 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 2325222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).