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

C12H14INO3S — CID 79685648

IUPAC3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1csc(I)c1
InChIInChI=1S/C12H14INO3S/c13-10-5-8(6-18-10)11(15)14-9-3-1-2-7(4-9)12(16)17/h5-7,9H,1-4H2,(H,14,15)(H,16,17)
InChIKeyCAIMESHNCRWIRE-UHFFFAOYSA-N
MW379.22 g/mol
LogP2.73
Rot. Bonds3

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

3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 79685648) has the molecular formula C12H14INO3S and a molecular weight of 379.22 g/mol. Its IUPAC name is 3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID79685648
Molecular FormulaC12H14INO3S
Molecular Weight379.22 g/mol
Exact Mass378.97
IUPAC Name3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1csc(I)c1
InChIInChI=1S/C12H14INO3S/c13-10-5-8(6-18-10)11(15)14-9-3-1-2-7(4-9)12(16)17/h5-7,9H,1-4H2,(H,14,15)(H,16,17)
InChIKeyCAIMESHNCRWIRE-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.73
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

N-(1,2-dimethylpiperidin-4-yl)-5-iodothiophene-3-carboxamide
CID 79005771
N-(3-aminocyclobutyl)-5-iodothiophene-3-carboxamide
CID 79693813
4-[(5-methylthiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 166270100
3-[(3,5-difluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044539
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-iodothiophene-3-carboxamide;hydrochloride
CID 119456063
3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451
3-[(3-aminobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043138
3-[(3-carbamoylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044355
N-[(1S,2S)-2-hydroxycyclohexyl]-5-iodothiophene-3-carboxamide
CID 104956640
3-(2,3-dihydro-1H-indene-5-carbonylamino)cyclohexane-1-carboxylic acid
CID 63043266
N-[2-(aminomethyl)cyclopentyl]-5-iodothiophene-3-carboxamide;hydrochloride
CID 119601552
3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63042958

Frequently Asked Questions

What is the IUPAC name of 3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 79685648) is 3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCCC(C(=O)O)C1)c1csc(I)c1.
What is the InChIKey of 3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is CAIMESHNCRWIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO3S/c13-10-5-8(6-18-10)11(15)14-9-3-1-2-7(4-9)12(16)17/h5-7,9H,1-4H2,(H,14,15)(H,16,17).
What are the key properties of 3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 379.22 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79685648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).