1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole

C22H19N3OS — CID 59088907

IUPAC1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole
SMILESCc1sc(Oc2ccc(-c3cccnc3)cc2)c2c1CCc1cnn(C)c1-2
InChIInChI=1S/C22H19N3OS/c1-14-19-10-7-17-13-24-25(2)21(17)20(19)22(27-14)26-18-8-5-15(6-9-18)16-4-3-11-23-12-16/h3-6,8-9,11-13H,7,10H2,1-2H3
InChIKeyRCRQFGOMFFWKFO-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.41
Rot. Bonds3

About 1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole

1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole (PubChem CID 59088907) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole.

Molecular Properties

Compound Name1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole
PubChem CID59088907
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole
SMILESCc1sc(Oc2ccc(-c3cccnc3)cc2)c2c1CCc1cnn(C)c1-2
InChIInChI=1S/C22H19N3OS/c1-14-19-10-7-17-13-24-25(2)21(17)20(19)22(27-14)26-18-8-5-15(6-9-18)16-4-3-11-23-12-16/h3-6,8-9,11-13H,7,10H2,1-2H3
InChIKeyRCRQFGOMFFWKFO-UHFFFAOYSA-N
XLogP5.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole?
The IUPAC name of 1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole (CID 59088907) is 1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole.
What is the SMILES notation for 1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole?
The canonical SMILES for 1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole is Cc1sc(Oc2ccc(-c3cccnc3)cc2)c2c1CCc1cnn(C)c1-2.
What is the InChIKey of 1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole?
The InChIKey is RCRQFGOMFFWKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-14-19-10-7-17-13-24-25(2)21(17)20(19)22(27-14)26-18-8-5-15(6-9-18)16-4-3-11-23-12-16/h3-6,8-9,11-13H,7,10H2,1-2H3.
What are the key properties of 1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole?
1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole has a molecular weight of 373.48 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-8-(4-pyridin-3-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole is sourced from PubChem (CID 59088907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).