cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide

C12H17INO2S- — CID 163592325

IUPACcis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide
SMILESCCN([I-]C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CO
InChIInChI=1S/C12H17INO2S/c1-3-14(13-2)11(16)12(6-10(12)7-15)9-4-5-17-8-9/h4-5,8,10,15H,3,6-7H2,1-2H3/q-1/t10-,12+/m0/s1
InChIKeyJZAWNEXQSRBQIE-CMPLNLGQSA-N
MW366.24 g/mol
LogP-1.52
Rot. Bonds5

About cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide

cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide (PubChem CID 163592325) has the molecular formula C12H17INO2S- and a molecular weight of 366.24 g/mol. Its IUPAC name is cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide
PubChem CID163592325
Molecular FormulaC12H17INO2S-
Molecular Weight366.24 g/mol
Exact Mass366.00
IUPAC Namecis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide
SMILESCCN([I-]C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CO
InChIInChI=1S/C12H17INO2S/c1-3-14(13-2)11(16)12(6-10(12)7-15)9-4-5-17-8-9/h4-5,8,10,15H,3,6-7H2,1-2H3/q-1/t10-,12+/m0/s1
InChIKeyJZAWNEXQSRBQIE-CMPLNLGQSA-N
XLogP-1.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide (CID 163592325) is cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide is CCN([I-]C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CO.
What is the InChIKey of cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide?
The InChIKey is JZAWNEXQSRBQIE-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H17INO2S/c1-3-14(13-2)11(16)12(6-10(12)7-15)9-4-5-17-8-9/h4-5,8,10,15H,3,6-7H2,1-2H3/q-1/t10-,12+/m0/s1.
What are the key properties of cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide has a molecular weight of 366.24 g/mol, XLogP of -1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-ethyl-2-(hydroxymethyl)-N-methyliodanuidyl-1-thiophen-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 163592325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).