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

C17H22N2O4S — CID 842212

IUPAC(1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)NNC(=O)c2csc(C)c2C)C1
InChIInChI=1S/C17H22N2O4S/c1-8-5-12(13(17(22)23)6-9(8)2)15(20)18-19-16(21)14-7-24-11(4)10(14)3/h7,12-13H,5-6H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13+/m0/s1
InChIKeyOTXVCCVZJUWJJE-QWHCGFSZSA-N
MW350.44 g/mol
LogP2.57
Rot. Bonds3

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

(1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 842212) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID842212
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)NNC(=O)c2csc(C)c2C)C1
InChIInChI=1S/C17H22N2O4S/c1-8-5-12(13(17(22)23)6-9(8)2)15(20)18-19-16(21)14-7-24-11(4)10(14)3/h7,12-13H,5-6H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13+/m0/s1
InChIKeyOTXVCCVZJUWJJE-QWHCGFSZSA-N
XLogP2.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.57
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'}

Analyze (1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 842212) is (1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)NNC(=O)c2csc(C)c2C)C1.
What is the InChIKey of (1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is OTXVCCVZJUWJJE-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-8-5-12(13(17(22)23)6-9(8)2)15(20)18-19-16(21)14-7-24-11(4)10(14)3/h7,12-13H,5-6H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13+/m0/s1.
What are the key properties of (1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 842212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).