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

C17H12Cl2N2O2S — CID 11530981

IUPAC1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid
SMILESCc1cc2c(s1)CCc1c(C(=O)O)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIInChI=1S/C17H12Cl2N2O2S/c1-8-6-11-14(24-8)5-3-10-15(17(22)23)20-21(16(10)11)13-4-2-9(18)7-12(13)19/h2,4,6-7H,3,5H2,1H3,(H,22,23)
InChIKeyUMPNHQUGZAAOSZ-UHFFFAOYSA-N
MW379.27 g/mol
LogP5.01
Rot. Bonds2

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

1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid (PubChem CID 11530981) has the molecular formula C17H12Cl2N2O2S and a molecular weight of 379.27 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid
PubChem CID11530981
Molecular FormulaC17H12Cl2N2O2S
Molecular Weight379.27 g/mol
Exact Mass378.00
IUPAC Name1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid
SMILESCc1cc2c(s1)CCc1c(C(=O)O)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIInChI=1S/C17H12Cl2N2O2S/c1-8-6-11-14(24-8)5-3-10-15(17(22)23)20-21(16(10)11)13-4-2-9(18)7-12(13)19/h2,4,6-7H,3,5H2,1H3,(H,22,23)
InChIKeyUMPNHQUGZAAOSZ-UHFFFAOYSA-N
XLogP5.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.27
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid (CID 11530981) is 1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid is Cc1cc2c(s1)CCc1c(C(=O)O)nn(-c3ccc(Cl)cc3Cl)c1-2.
What is the InChIKey of 1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid?
The InChIKey is UMPNHQUGZAAOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2S/c1-8-6-11-14(24-8)5-3-10-15(17(22)23)20-21(16(10)11)13-4-2-9(18)7-12(13)19/h2,4,6-7H,3,5H2,1H3,(H,22,23).
What are the key properties of 1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid?
1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid has a molecular weight of 379.27 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-7-methyl-4,5-dihydrothieno[2,3-g]indazole-3-carboxylic acid is sourced from PubChem (CID 11530981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).