1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile

C21H23N3O2S — CID 155872702

IUPAC1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCc3sc(COCc4ccncc4)cc3C2)CCCC1
InChIInChI=1S/C21H23N3O2S/c22-15-21(6-1-2-7-21)20(25)24-10-5-19-17(12-24)11-18(27-19)14-26-13-16-3-8-23-9-4-16/h3-4,8-9,11H,1-2,5-7,10,12-14H2
InChIKeyHOVPBHWFBPJSQV-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.83
Rot. Bonds5

About 1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile

1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 155872702) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile
PubChem CID155872702
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCc3sc(COCc4ccncc4)cc3C2)CCCC1
InChIInChI=1S/C21H23N3O2S/c22-15-21(6-1-2-7-21)20(25)24-10-5-19-17(12-24)11-18(27-19)14-26-13-16-3-8-23-9-4-16/h3-4,8-9,11H,1-2,5-7,10,12-14H2
InChIKeyHOVPBHWFBPJSQV-UHFFFAOYSA-N
XLogP3.83
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile (CID 155872702) is 1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile is N#CC1(C(=O)N2CCc3sc(COCc4ccncc4)cc3C2)CCCC1.
What is the InChIKey of 1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile?
The InChIKey is HOVPBHWFBPJSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c22-15-21(6-1-2-7-21)20(25)24-10-5-19-17(12-24)11-18(27-19)14-26-13-16-3-8-23-9-4-16/h3-4,8-9,11H,1-2,5-7,10,12-14H2.
What are the key properties of 1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile?
1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 381.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 155872702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).