5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

C28H27N3O4S — CID 71677848

IUPAC5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3cc(-c4ccc(CN5CCOCC5)s4)oc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H27N3O4S/c29-17-20-15-19(1-3-25(20)34-21-6-11-32-12-7-21)23-5-8-30-24-16-26(35-28(23)24)27-4-2-22(36-27)18-31-9-13-33-14-10-31/h1-5,8,15-16,21H,6-7,9-14,18H2
InChIKeyDQODKJIJLGPCBN-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.48
Rot. Bonds6

About 5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71677848) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71677848
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3cc(-c4ccc(CN5CCOCC5)s4)oc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H27N3O4S/c29-17-20-15-19(1-3-25(20)34-21-6-11-32-12-7-21)23-5-8-30-24-16-26(35-28(23)24)27-4-2-22(36-27)18-31-9-13-33-14-10-31/h1-5,8,15-16,21H,6-7,9-14,18H2
InChIKeyDQODKJIJLGPCBN-UHFFFAOYSA-N
XLogP5.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1-Benzothiophen-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridine
CID 177377484
Methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
CID 69194609
Methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
CID 69209034
4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 71679687
Formyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
CID 87726842
N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 89187704
5-[2-[2-Fluoro-4-(piperazine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 89738922
5-[2-[2-Fluoro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 89738932
5-[2-[2-Fluoro-4-(morpholine-4-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 89738945
4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(3,3,3-trifluoropropyl)benzamide
CID 89750560
5-[2-[3-Fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123673160
5-[2-[2-Fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123686807

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 71677848) is 5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3cc(-c4ccc(CN5CCOCC5)s4)oc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is DQODKJIJLGPCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c29-17-20-15-19(1-3-25(20)34-21-6-11-32-12-7-21)23-5-8-30-24-16-26(35-28(23)24)27-4-2-22(36-27)18-31-9-13-33-14-10-31/h1-5,8,15-16,21H,6-7,9-14,18H2.
What are the key properties of 5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 501.61 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71677848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).