2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol

C26H26N4O2S — CID 18382898

IUPAC2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol
SMILESOCCOCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIInChI=1S/C26H26N4O2S/c31-12-14-32-13-11-27-17-18-1-3-19(4-2-18)25-16-24-26(33-25)23(8-10-29-24)30-21-5-6-22-20(15-21)7-9-28-22/h1-10,15-16,27-28,31H,11-14,17H2,(H,29,30)
InChIKeyFTHVRWNSFRDQNV-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.29
Rot. Bonds10

About 2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol

2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol (PubChem CID 18382898) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol
PubChem CID18382898
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol
SMILESOCCOCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIInChI=1S/C26H26N4O2S/c31-12-14-32-13-11-27-17-18-1-3-19(4-2-18)25-16-24-26(33-25)23(8-10-29-24)30-21-5-6-22-20(15-21)7-9-28-22/h1-10,15-16,27-28,31H,11-14,17H2,(H,29,30)
InChIKeyFTHVRWNSFRDQNV-UHFFFAOYSA-N
XLogP5.29
TPSA82.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol (CID 18382898) is 2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol is OCCOCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1.
What is the InChIKey of 2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol?
The InChIKey is FTHVRWNSFRDQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c31-12-14-32-13-11-27-17-18-1-3-19(4-2-18)25-16-24-26(33-25)23(8-10-29-24)30-21-5-6-22-20(15-21)7-9-28-22/h1-10,15-16,27-28,31H,11-14,17H2,(H,29,30).
What are the key properties of 2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol?
2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol has a molecular weight of 458.59 g/mol, XLogP of 5.29, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethoxy]ethanol is sourced from PubChem (CID 18382898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).