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

C21H19N3OS — CID 59089057

IUPAC1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole
SMILESCc1sc(Oc2ccc(-n3cccc3)cc2)c2c1CCc1cnn(C)c1-2
InChIInChI=1S/C21H19N3OS/c1-14-18-10-5-15-13-22-23(2)20(15)19(18)21(26-14)25-17-8-6-16(7-9-17)24-11-3-4-12-24/h3-4,6-9,11-13H,5,10H2,1-2H3
InChIKeyLLUBLRBRBYXIAS-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.14
Rot. Bonds3

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

1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole (PubChem CID 59089057) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole.

Molecular Properties

Compound Name1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole
PubChem CID59089057
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole
SMILESCc1sc(Oc2ccc(-n3cccc3)cc2)c2c1CCc1cnn(C)c1-2
InChIInChI=1S/C21H19N3OS/c1-14-18-10-5-15-13-22-23(2)20(15)19(18)21(26-14)25-17-8-6-16(7-9-17)24-11-3-4-12-24/h3-4,6-9,11-13H,5,10H2,1-2H3
InChIKeyLLUBLRBRBYXIAS-UHFFFAOYSA-N
XLogP5.14
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.14
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-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole?
The IUPAC name of 1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole (CID 59089057) is 1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole.
What is the SMILES notation for 1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole?
The canonical SMILES for 1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole is Cc1sc(Oc2ccc(-n3cccc3)cc2)c2c1CCc1cnn(C)c1-2.
What is the InChIKey of 1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole?
The InChIKey is LLUBLRBRBYXIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-14-18-10-5-15-13-22-23(2)20(15)19(18)21(26-14)25-17-8-6-16(7-9-17)24-11-3-4-12-24/h3-4,6-9,11-13H,5,10H2,1-2H3.
What are the key properties of 1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole?
1,6-dimethyl-8-(4-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole has a molecular weight of 361.47 g/mol, XLogP of 5.14, 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-pyrrol-1-ylphenoxy)-4,5-dihydrothieno[3,4-g]indazole is sourced from PubChem (CID 59089057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).