1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

C14H18INO3S — CID 115440842

IUPAC1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)c2csc(I)c2)(C(=O)O)CC1
InChIInChI=1S/C14H18INO3S/c1-9-2-4-14(5-3-9,13(18)19)8-16-12(17)10-6-11(15)20-7-10/h6-7,9H,2-5,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyQNOIAVXRDGLWJZ-UHFFFAOYSA-N
MW407.27 g/mol
LogP3.36
Rot. Bonds4

About 1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115440842) has the molecular formula C14H18INO3S and a molecular weight of 407.27 g/mol. Its IUPAC name is 1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115440842
Molecular FormulaC14H18INO3S
Molecular Weight407.27 g/mol
Exact Mass407.01
IUPAC Name1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)c2csc(I)c2)(C(=O)O)CC1
InChIInChI=1S/C14H18INO3S/c1-9-2-4-14(5-3-9,13(18)19)8-16-12(17)10-6-11(15)20-7-10/h6-7,9H,2-5,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyQNOIAVXRDGLWJZ-UHFFFAOYSA-N
XLogP3.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 53.36
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

4-methyl-1-[[(4-methylthiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115440888
1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103400251
1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 79686107
1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440820
N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide
CID 79684560
N-[[1-(chloromethyl)cyclohexyl]methyl]-5-iodothiophene-3-carboxamide
CID 103969561
1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440865
4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 113310364
1-[[(4-chloropyridine-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440851
1-[[(2,5-dimethylpyrazole-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440961
N-(cyclopentylmethyl)-5-iodothiophene-3-carboxamide
CID 78948345
N-[2-(cyclopropanecarbonylamino)ethyl]-5-iodothiophene-3-carboxamide
CID 115618086

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115440842) is 1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)c2csc(I)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is QNOIAVXRDGLWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3S/c1-9-2-4-14(5-3-9,13(18)19)8-16-12(17)10-6-11(15)20-7-10/h6-7,9H,2-5,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 407.27 g/mol, XLogP of 3.36, 4 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]methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115440842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).