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]propanoic acid

C32H46N4O9S2 — CID 134595191

IUPAC3-[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]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCOCCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIInChI=1S/C32H46N4O9S2/c37-28(36-32-30(24-5-8-34-23-27(24)47-32)31-35-25-3-1-2-4-26(25)46-31)6-9-33-10-12-41-14-16-43-18-20-45-22-21-44-19-17-42-15-13-40-11-7-29(38)39/h1-4,33-34H,5-23H2,(H,36,37)(H,38,39)
InChIKeyBEXCILIOHVTRKA-UHFFFAOYSA-N
MW694.87 g/mol
LogP3.16
Rot. Bonds26

About 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]propanoic acid

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]propanoic acid (PubChem CID 134595191) has the molecular formula C32H46N4O9S2 and a molecular weight of 694.87 g/mol. Its IUPAC name is 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]propanoic acid.

Molecular Properties

Compound Name3-[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]propanoic acid
PubChem CID134595191
Molecular FormulaC32H46N4O9S2
Molecular Weight694.87 g/mol
Exact Mass694.27
IUPAC Name3-[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]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCOCCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIInChI=1S/C32H46N4O9S2/c37-28(36-32-30(24-5-8-34-23-27(24)47-32)31-35-25-3-1-2-4-26(25)46-31)6-9-33-10-12-41-14-16-43-18-20-45-22-21-44-19-17-42-15-13-40-11-7-29(38)39/h1-4,33-34H,5-23H2,(H,36,37)(H,38,39)
InChIKeyBEXCILIOHVTRKA-UHFFFAOYSA-N
XLogP3.16
TPSA158.73 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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]propanoic acid with MolForge

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Related Compounds

CID 124111636
CID 124111636
CID 124111639
CID 124111639
CID 124111658
CID 124111658
CID 124111708
CID 124111708
CID 124111718
CID 124111718
CID 124111724
CID 124111724
CID 124111792
CID 124111792
CID 124111803
CID 124111803
CID 124111806
CID 124111806
CID 124111808
CID 124111808
CID 124111895
CID 124111895
CID 124111900
CID 124111900

Frequently Asked Questions

What is the IUPAC name of 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]propanoic acid?
The IUPAC name of 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]propanoic acid (CID 134595191) is 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]propanoic acid.
What is the SMILES notation for 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]propanoic acid?
The canonical SMILES for 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]propanoic acid is O=C(O)CCOCCOCCOCCOCCOCCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2.
What is the InChIKey of 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]propanoic acid?
The InChIKey is BEXCILIOHVTRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O9S2/c37-28(36-32-30(24-5-8-34-23-27(24)47-32)31-35-25-3-1-2-4-26(25)46-31)6-9-33-10-12-41-14-16-43-18-20-45-22-21-44-19-17-42-15-13-40-11-7-29(38)39/h1-4,33-34H,5-23H2,(H,36,37)(H,38,39).
What are the key properties of 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]propanoic acid?
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]propanoic acid has a molecular weight of 694.87 g/mol, XLogP of 3.16, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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]propanoic acid is sourced from PubChem (CID 134595191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).