8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline

C21H22N2O3S2 — CID 59535341

IUPAC8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline
SMILESO=S(=O)(C1CC1)N1CCC(Oc2cc(-c3ccsc3)cc3ccncc23)CC1
InChIInChI=1S/C21H22N2O3S2/c24-28(25,19-1-2-19)23-8-4-18(5-9-23)26-21-12-17(16-6-10-27-14-16)11-15-3-7-22-13-20(15)21/h3,6-7,10-14,18-19H,1-2,4-5,8-9H2
InChIKeyMYVJVZGBFINBBZ-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.30
Rot. Bonds5

About 8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline

8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline (PubChem CID 59535341) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline.

Molecular Properties

Compound Name8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline
PubChem CID59535341
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline
SMILESO=S(=O)(C1CC1)N1CCC(Oc2cc(-c3ccsc3)cc3ccncc23)CC1
InChIInChI=1S/C21H22N2O3S2/c24-28(25,19-1-2-19)23-8-4-18(5-9-23)26-21-12-17(16-6-10-27-14-16)11-15-3-7-22-13-20(15)21/h3,6-7,10-14,18-19H,1-2,4-5,8-9H2
InChIKeyMYVJVZGBFINBBZ-UHFFFAOYSA-N
XLogP4.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline?
The IUPAC name of 8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline (CID 59535341) is 8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline.
What is the SMILES notation for 8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline?
The canonical SMILES for 8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline is O=S(=O)(C1CC1)N1CCC(Oc2cc(-c3ccsc3)cc3ccncc23)CC1.
What is the InChIKey of 8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline?
The InChIKey is MYVJVZGBFINBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c24-28(25,19-1-2-19)23-8-4-18(5-9-23)26-21-12-17(16-6-10-27-14-16)11-15-3-7-22-13-20(15)21/h3,6-7,10-14,18-19H,1-2,4-5,8-9H2.
What are the key properties of 8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline?
8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline has a molecular weight of 414.55 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-thiophen-3-ylisoquinoline is sourced from PubChem (CID 59535341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).