5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid

C11H9NO4S — CID 6424814

IUPAC5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid
SMILESCOC(=O)C1(C#N)Cc2cc(C(=O)O)sc2C1
InChIInChI=1S/C11H9NO4S/c1-16-10(15)11(5-12)3-6-2-7(9(13)14)17-8(6)4-11/h2H,3-4H2,1H3,(H,13,14)
InChIKeyMICVXYWLTJMNME-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.23
Rot. Bonds2

About 5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid

5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid (PubChem CID 6424814) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid
PubChem CID6424814
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid
SMILESCOC(=O)C1(C#N)Cc2cc(C(=O)O)sc2C1
InChIInChI=1S/C11H9NO4S/c1-16-10(15)11(5-12)3-6-2-7(9(13)14)17-8(6)4-11/h2H,3-4H2,1H3,(H,13,14)
InChIKeyMICVXYWLTJMNME-UHFFFAOYSA-N
XLogP1.23
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid?
The IUPAC name of 5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid (CID 6424814) is 5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid?
The canonical SMILES for 5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid is COC(=O)C1(C#N)Cc2cc(C(=O)O)sc2C1.
What is the InChIKey of 5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid?
The InChIKey is MICVXYWLTJMNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c1-16-10(15)11(5-12)3-6-2-7(9(13)14)17-8(6)4-11/h2H,3-4H2,1H3,(H,13,14).
What are the key properties of 5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid?
5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid is sourced from PubChem (CID 6424814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).