6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C15H11NO3S — CID 127027026

IUPAC6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCOc1ccc2c(c1C#N)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C15H11NO3S/c1-19-12-5-4-10-9(11(12)7-16)3-2-8-6-13(15(17)18)20-14(8)10/h4-6H,2-3H2,1H3,(H,17,18)
InChIKeyHFLNWKDUCUGXGX-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.09
Rot. Bonds2

About 6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127027026) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127027026
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCOc1ccc2c(c1C#N)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C15H11NO3S/c1-19-12-5-4-10-9(11(12)7-16)3-2-8-6-13(15(17)18)20-14(8)10/h4-6H,2-3H2,1H3,(H,17,18)
InChIKeyHFLNWKDUCUGXGX-UHFFFAOYSA-N
XLogP3.09
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127027026) is 6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is COc1ccc2c(c1C#N)CCc1cc(C(=O)O)sc1-2.
What is the InChIKey of 6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is HFLNWKDUCUGXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-19-12-5-4-10-9(11(12)7-16)3-2-8-6-13(15(17)18)20-14(8)10/h4-6H,2-3H2,1H3,(H,17,18).
What are the key properties of 6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127027026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).