butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate

C13H18INO3S — CID 141302482

IUPACbutyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate
SMILESCCCCOC(=O)N(C)C1OCCc2sc(I)cc21
InChIInChI=1S/C13H18INO3S/c1-3-4-6-18-13(16)15(2)12-9-8-11(14)19-10(9)5-7-17-12/h8,12H,3-7H2,1-2H3
InChIKeyXVQJAWVCABLTFJ-UHFFFAOYSA-N
MW395.26 g/mol
LogP3.79
Rot. Bonds4

About butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate

butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate (PubChem CID 141302482) has the molecular formula C13H18INO3S and a molecular weight of 395.26 g/mol. Its IUPAC name is butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate.

Molecular Properties

Compound Namebutyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate
PubChem CID141302482
Molecular FormulaC13H18INO3S
Molecular Weight395.26 g/mol
Exact Mass395.01
IUPAC Namebutyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate
SMILESCCCCOC(=O)N(C)C1OCCc2sc(I)cc21
InChIInChI=1S/C13H18INO3S/c1-3-4-6-18-13(16)15(2)12-9-8-11(14)19-10(9)5-7-17-12/h8,12H,3-7H2,1-2H3
InChIKeyXVQJAWVCABLTFJ-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate 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 butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate?
The IUPAC name of butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate (CID 141302482) is butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate.
What is the SMILES notation for butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate?
The canonical SMILES for butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate is CCCCOC(=O)N(C)C1OCCc2sc(I)cc21.
What is the InChIKey of butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate?
The InChIKey is XVQJAWVCABLTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO3S/c1-3-4-6-18-13(16)15(2)12-9-8-11(14)19-10(9)5-7-17-12/h8,12H,3-7H2,1-2H3.
What are the key properties of butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate?
butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate has a molecular weight of 395.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(2-iodo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate is sourced from PubChem (CID 141302482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).