ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate

C26H34N4O5S2 — CID 158107383

About ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate

ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate (PubChem CID 158107383) has the molecular formula C26H34N4O5S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate
• PubChem CID: 158107383
• Molecular Formula: C26H34N4O5S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.20
• IUPAC Name: ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate
• SMILES: CCOC(=O)CCOCCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
• InChI: InChI=1S/C26H34N4O5S2/c1-2-35-23(32)9-13-33-15-16-34-14-12-27-11-8-22(31)30-26-24(18-7-10-28-17-21(18)37-26)25-29-19-5-3-4-6-20(19)36-25/h3-6,27-28H,2,7-17H2,1H3,(H,30,31)
• InChIKey: MXHFPZMAPOXTLN-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 110.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate?

The IUPAC name of ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate (CID 158107383) is ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate.

What is the SMILES notation for ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate?

The canonical SMILES for ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate is CCOC(=O)CCOCCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2.

What is the InChIKey of ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate?

The InChIKey is MXHFPZMAPOXTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S2/c1-2-35-23(32)9-13-33-15-16-34-14-12-27-11-8-22(31)30-26-24(18-7-10-28-17-21(18)37-26)25-29-19-5-3-4-6-20(19)36-25/h3-6,27-28H,2,7-17H2,1H3,(H,30,31).

What are the key properties of ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate?

ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate has a molecular weight of 546.72 g/mol, XLogP of 3.58, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[2-[[3-[[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 158107383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).