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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Related Compounds

methyl 5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylate
CID 134341773
methyl 6-cyano-3-morpholin-4-yl-5,7-dihydrocyclopenta[c]pyridine-6-carboxylate
CID 132821963
spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid
CID 114818755
methyl 1-cyano-4-oxocyclohexane-1-carboxylate
CID 10821265
5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-carboxylic acid
CID 82397438
methyl 1-acetyl-4-cyanopiperidine-4-carboxylate
CID 23447453
5,7-dihydro-4H-thieno[2,3-c]pyran-2-carboxylic acid
CID 82406699
5-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;hydrochloride
CID 122236295
methyl 5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylate
CID 55252787
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
7-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 23532368
4,5-dimethoxythiophene-2-carboxylic acid
CID 69334026

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).