[(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate

C12H15NO3S — CID 174560433

IUPAC[(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate
SMILESO=Cc1sccc1NOC(=O)C1CCCCC1
InChIInChI=1S/C12H15NO3S/c14-8-11-10(6-7-17-11)13-16-12(15)9-4-2-1-3-5-9/h6-9,13H,1-5H2
InChIKeyWXHWDPCIWMTIBT-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.01
Rot. Bonds4

About [(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate

[(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate (PubChem CID 174560433) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is [(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate
PubChem CID174560433
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name[(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate
SMILESO=Cc1sccc1NOC(=O)C1CCCCC1
InChIInChI=1S/C12H15NO3S/c14-8-11-10(6-7-17-11)13-16-12(15)9-4-2-1-3-5-9/h6-9,13H,1-5H2
InChIKeyWXHWDPCIWMTIBT-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(hydroxyamino) cyclohexanecarboxylate
CID 149013635
[(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate
CID 140875390
[1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate
CID 3830711
cyclooctyl-(3-methoxythiophen-2-yl)methanone
CID 81118417
2-(2-chlorothiophen-3-yl)-1-cyclohexylethanone
CID 164651092
3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103237843
N-(2-formylthiophen-3-yl)benzenesulfonamide
CID 89159856
methylamino cyclobutanecarboxylate;hydrochloride
CID 175601704
(3-chlorothiophen-2-yl)-cyclopentylmethanone
CID 80530065
ethane;methyl cyclohexanecarboxylate
CID 90871014
cyclopentyl-(3-ethylthiophen-2-yl)methanone
CID 114962290
2-(2-cyclohexylthiophen-3-yl)acetaldehyde
CID 174397683

Frequently Asked Questions

What is the IUPAC name of [(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate?
The IUPAC name of [(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate (CID 174560433) is [(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate.
What is the SMILES notation for [(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate?
The canonical SMILES for [(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate is O=Cc1sccc1NOC(=O)C1CCCCC1.
What is the InChIKey of [(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate?
The InChIKey is WXHWDPCIWMTIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-8-11-10(6-7-17-11)13-16-12(15)9-4-2-1-3-5-9/h6-9,13H,1-5H2.
What are the key properties of [(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate?
[(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate has a molecular weight of 253.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate is sourced from PubChem (CID 174560433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).