1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid

C13H16INO3S — CID 79686107

IUPAC1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C13H16INO3S/c1-8-4-2-3-5-13(8,12(17)18)15-11(16)9-6-10(14)19-7-9/h6-8H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyIVJNTNITLRTUAS-UHFFFAOYSA-N
MW393.25 g/mol
LogP3.12
Rot. Bonds3

About 1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid

1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 79686107) has the molecular formula C13H16INO3S and a molecular weight of 393.25 g/mol. Its IUPAC name is 1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID79686107
Molecular FormulaC13H16INO3S
Molecular Weight393.25 g/mol
Exact Mass392.99
IUPAC Name1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C13H16INO3S/c1-8-4-2-3-5-13(8,12(17)18)15-11(16)9-6-10(14)19-7-9/h6-8H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyIVJNTNITLRTUAS-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294307
1-[(4-hydroxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61293759
1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294493
2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 61293398
1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440842
1-[(4-chloro-3-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 107997812
1-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61295047
1-acetamido-2-methylcyclohexane-1-carboxylic acid
CID 61292640
1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 106850974
2-methyl-1-[(3-methyl-1,2-oxazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61292644
1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61295226
1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294681

Frequently Asked Questions

What is the IUPAC name of 1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 79686107) is 1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is CC1CCCCC1(NC(=O)c1csc(I)c1)C(=O)O.
What is the InChIKey of 1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is IVJNTNITLRTUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3S/c1-8-4-2-3-5-13(8,12(17)18)15-11(16)9-6-10(14)19-7-9/h6-8H,2-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 393.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79686107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).