6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H22N2O4S — CID 4604613

IUPAC6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCc1cc(C(=O)NNC(=O)C2CC(C)=C(C)CC2C(=O)O)cs1
InChIInChI=1S/C17H22N2O4S/c1-4-12-7-11(8-24-12)15(20)18-19-16(21)13-5-9(2)10(3)6-14(13)17(22)23/h7-8,13-14H,4-6H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeySSVPJEFPMOCCSS-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.52
Rot. Bonds4

About 6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 4604613) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID4604613
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCc1cc(C(=O)NNC(=O)C2CC(C)=C(C)CC2C(=O)O)cs1
InChIInChI=1S/C17H22N2O4S/c1-4-12-7-11(8-24-12)15(20)18-19-16(21)13-5-9(2)10(3)6-14(13)17(22)23/h7-8,13-14H,4-6H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeySSVPJEFPMOCCSS-UHFFFAOYSA-N
XLogP2.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 4604613) is 6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CCc1cc(C(=O)NNC(=O)C2CC(C)=C(C)CC2C(=O)O)cs1.
What is the InChIKey of 6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is SSVPJEFPMOCCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-4-12-7-11(8-24-12)15(20)18-19-16(21)13-5-9(2)10(3)6-14(13)17(22)23/h7-8,13-14H,4-6H2,1-3H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4604613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).