1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid

C19H18N2O2S — CID 163942992

IUPAC1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2-c2cc(C)sc2CC3)c(C)c1
InChIInChI=1S/C19H18N2O2S/c1-10-4-6-15(11(2)8-10)21-18-13(17(20-21)19(22)23)5-7-16-14(18)9-12(3)24-16/h4,6,8-9H,5,7H2,1-3H3,(H,22,23)
InChIKeyRSQYJNQJNXEJJZ-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.32
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid

1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid (PubChem CID 163942992) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid
PubChem CID163942992
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2-c2cc(C)sc2CC3)c(C)c1
InChIInChI=1S/C19H18N2O2S/c1-10-4-6-15(11(2)8-10)21-18-13(17(20-21)19(22)23)5-7-16-14(18)9-12(3)24-16/h4,6,8-9H,5,7H2,1-3H3,(H,22,23)
InChIKeyRSQYJNQJNXEJJZ-UHFFFAOYSA-N
XLogP4.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid (CID 163942992) is 1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c3c2-c2cc(C)sc2CC3)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid?
The InChIKey is RSQYJNQJNXEJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-10-4-6-15(11(2)8-10)21-18-13(17(20-21)19(22)23)5-7-16-14(18)9-12(3)24-16/h4,6,8-9H,5,7H2,1-3H3,(H,22,23).
What are the key properties of 1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid?
1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid is sourced from PubChem (CID 163942992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).