6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H16N2O3S — CID 2862594

IUPAC6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1sc(NC(=O)C2CC=CCC2C(=O)O)c(C#N)c1C
InChIInChI=1S/C15H16N2O3S/c1-8-9(2)21-14(12(8)7-16)17-13(18)10-5-3-4-6-11(10)15(19)20/h3-4,10-11H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNUDROFHQXMCQBN-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.84
Rot. Bonds3

About 6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2862594) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2862594
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1sc(NC(=O)C2CC=CCC2C(=O)O)c(C#N)c1C
InChIInChI=1S/C15H16N2O3S/c1-8-9(2)21-14(12(8)7-16)17-13(18)10-5-3-4-6-11(10)15(19)20/h3-4,10-11H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNUDROFHQXMCQBN-UHFFFAOYSA-N
XLogP2.84
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2862594) is 6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1sc(NC(=O)C2CC=CCC2C(=O)O)c(C#N)c1C.
What is the InChIKey of 6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NUDROFHQXMCQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-8-9(2)21-14(12(8)7-16)17-13(18)10-5-3-4-6-11(10)15(19)20/h3-4,10-11H,5-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2862594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).