2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

C14H18N2O4S — CID 4245896

IUPAC2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccsc1C(=O)NNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-8-6-7-21-11(8)13(18)16-15-12(17)9-4-2-3-5-10(9)14(19)20/h6-7,9-10H,2-5H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyHDSGUHCJGLIVIS-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.71
Rot. Bonds3

About 2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 4245896) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID4245896
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccsc1C(=O)NNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-8-6-7-21-11(8)13(18)16-15-12(17)9-4-2-3-5-10(9)14(19)20/h6-7,9-10H,2-5H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyHDSGUHCJGLIVIS-UHFFFAOYSA-N
XLogP1.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 4245896) is 2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccsc1C(=O)NNC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is HDSGUHCJGLIVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-8-6-7-21-11(8)13(18)16-15-12(17)9-4-2-3-5-10(9)14(19)20/h6-7,9-10H,2-5H2,1H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4245896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).