methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate

C15H11IO2S — CID 67096443

IUPACmethyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate
SMILESCOC(=O)C1=Cc2ccc3c(I)cccc3c2SC1
InChIInChI=1S/C15H11IO2S/c1-18-15(17)10-7-9-5-6-11-12(14(9)19-8-10)3-2-4-13(11)16/h2-7H,8H2,1H3
InChIKeyGOPCEDMFXGEYRL-UHFFFAOYSA-N
MW382.22 g/mol
LogP4.11
Rot. Bonds1

About methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate

methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate (PubChem CID 67096443) has the molecular formula C15H11IO2S and a molecular weight of 382.22 g/mol. Its IUPAC name is methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate
PubChem CID67096443
Molecular FormulaC15H11IO2S
Molecular Weight382.22 g/mol
Exact Mass381.95
IUPAC Namemethyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate
SMILESCOC(=O)C1=Cc2ccc3c(I)cccc3c2SC1
InChIInChI=1S/C15H11IO2S/c1-18-15(17)10-7-9-5-6-11-12(14(9)19-8-10)3-2-4-13(11)16/h2-7H,8H2,1H3
InChIKeyGOPCEDMFXGEYRL-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate 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 methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate?
The IUPAC name of methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate (CID 67096443) is methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate.
What is the SMILES notation for methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate?
The canonical SMILES for methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate is COC(=O)C1=Cc2ccc3c(I)cccc3c2SC1.
What is the InChIKey of methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate?
The InChIKey is GOPCEDMFXGEYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IO2S/c1-18-15(17)10-7-9-5-6-11-12(14(9)19-8-10)3-2-4-13(11)16/h2-7H,8H2,1H3.
What are the key properties of methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate?
methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate has a molecular weight of 382.22 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-iodo-2H-benzo[h]thiochromene-3-carboxylate is sourced from PubChem (CID 67096443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).