5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile

C21H19ClN2O2S — CID 159577431

IUPAC5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2ccnc3cc(CO)sc23)c1OC1CCCCC1
InChIInChI=1S/C21H19ClN2O2S/c22-14-8-13(11-23)20(26-15-4-2-1-3-5-15)18(9-14)17-6-7-24-19-10-16(12-25)27-21(17)19/h6-10,15,25H,1-5,12H2
InChIKeyMIOVDSNSUROEQA-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.69
Rot. Bonds4

About 5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile

5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile (PubChem CID 159577431) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile
PubChem CID159577431
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2ccnc3cc(CO)sc23)c1OC1CCCCC1
InChIInChI=1S/C21H19ClN2O2S/c22-14-8-13(11-23)20(26-15-4-2-1-3-5-15)18(9-14)17-6-7-24-19-10-16(12-25)27-21(17)19/h6-10,15,25H,1-5,12H2
InChIKeyMIOVDSNSUROEQA-UHFFFAOYSA-N
XLogP5.69
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile?
The IUPAC name of 5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile (CID 159577431) is 5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile is N#Cc1cc(Cl)cc(-c2ccnc3cc(CO)sc23)c1OC1CCCCC1.
What is the InChIKey of 5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile?
The InChIKey is MIOVDSNSUROEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-14-8-13(11-23)20(26-15-4-2-1-3-5-15)18(9-14)17-6-7-24-19-10-16(12-25)27-21(17)19/h6-10,15,25H,1-5,12H2.
What are the key properties of 5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile?
5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile has a molecular weight of 398.92 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyclohexyloxy-3-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]benzonitrile is sourced from PubChem (CID 159577431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).