ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C34H50N4O9S2 — CID 134587533

IUPACethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCOC(=O)CCOCCOCCOCCOCCOCCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIInChI=1S/C34H50N4O9S2/c1-2-47-31(40)9-13-41-15-17-43-19-21-45-23-24-46-22-20-44-18-16-42-14-12-35-11-8-30(39)38-34-32(26-7-10-36-25-29(26)49-34)33-37-27-5-3-4-6-28(27)48-33/h3-6,35-36H,2,7-25H2,1H3,(H,38,39)
InChIKeyYUEHVDMWKZVODD-UHFFFAOYSA-N
MW722.93 g/mol
LogP3.64
Rot. Bonds27

About ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 134587533) has the molecular formula C34H50N4O9S2 and a molecular weight of 722.93 g/mol. Its IUPAC name is ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID134587533
Molecular FormulaC34H50N4O9S2
Molecular Weight722.93 g/mol
Exact Mass722.30
IUPAC Nameethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCOC(=O)CCOCCOCCOCCOCCOCCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIInChI=1S/C34H50N4O9S2/c1-2-47-31(40)9-13-41-15-17-43-19-21-45-23-24-46-22-20-44-18-16-42-14-12-35-11-8-30(39)38-34-32(26-7-10-36-25-29(26)49-34)33-37-27-5-3-4-6-28(27)48-33/h3-6,35-36H,2,7-25H2,1H3,(H,38,39)
InChIKeyYUEHVDMWKZVODD-UHFFFAOYSA-N
XLogP3.64
TPSA147.73 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 134587533) is ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCOC(=O)CCOCCOCCOCCOCCOCCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2.
What is the InChIKey of ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is YUEHVDMWKZVODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O9S2/c1-2-47-31(40)9-13-41-15-17-43-19-21-45-23-24-46-22-20-44-18-16-42-14-12-35-11-8-30(39)38-34-32(26-7-10-36-25-29(26)49-34)33-37-27-5-3-4-6-28(27)48-33/h3-6,35-36H,2,7-25H2,1H3,(H,38,39).
What are the key properties of ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 722.93 g/mol, XLogP of 3.64, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 134587533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).