benzyl 6-iodo-1-benzothiophene-2-carboxylate

C16H11IO2S — CID 155152793

IUPACbenzyl 6-iodo-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2ccc(I)cc2s1
InChIInChI=1S/C16H11IO2S/c17-13-7-6-12-8-15(20-14(12)9-13)16(18)19-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyVCDFTYAMXMCXPU-UHFFFAOYSA-N
MW394.23 g/mol
LogP4.86
Rot. Bonds3

About benzyl 6-iodo-1-benzothiophene-2-carboxylate

benzyl 6-iodo-1-benzothiophene-2-carboxylate (PubChem CID 155152793) has the molecular formula C16H11IO2S and a molecular weight of 394.23 g/mol. Its IUPAC name is benzyl 6-iodo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-iodo-1-benzothiophene-2-carboxylate
PubChem CID155152793
Molecular FormulaC16H11IO2S
Molecular Weight394.23 g/mol
Exact Mass393.95
IUPAC Namebenzyl 6-iodo-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2ccc(I)cc2s1
InChIInChI=1S/C16H11IO2S/c17-13-7-6-12-8-15(20-14(12)9-13)16(18)19-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyVCDFTYAMXMCXPU-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-iodo-1-benzothiophene-2-carboxylate?
The IUPAC name of benzyl 6-iodo-1-benzothiophene-2-carboxylate (CID 155152793) is benzyl 6-iodo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for benzyl 6-iodo-1-benzothiophene-2-carboxylate?
The canonical SMILES for benzyl 6-iodo-1-benzothiophene-2-carboxylate is O=C(OCc1ccccc1)c1cc2ccc(I)cc2s1.
What is the InChIKey of benzyl 6-iodo-1-benzothiophene-2-carboxylate?
The InChIKey is VCDFTYAMXMCXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IO2S/c17-13-7-6-12-8-15(20-14(12)9-13)16(18)19-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of benzyl 6-iodo-1-benzothiophene-2-carboxylate?
benzyl 6-iodo-1-benzothiophene-2-carboxylate has a molecular weight of 394.23 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-iodo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155152793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).