2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone

C12H14INO2S — CID 11405814

IUPAC2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
SMILESCOc1ccc2c(c1)CN(C(=O)CI)CCS2
InChIInChI=1S/C12H14INO2S/c1-16-10-2-3-11-9(6-10)8-14(4-5-17-11)12(15)7-13/h2-3,6H,4-5,7-8H2,1H3
InChIKeyZXZJKMVEMJXBJA-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.56
Rot. Bonds2

About 2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone

2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone (PubChem CID 11405814) has the molecular formula C12H14INO2S and a molecular weight of 363.22 g/mol. Its IUPAC name is 2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
PubChem CID11405814
Molecular FormulaC12H14INO2S
Molecular Weight363.22 g/mol
Exact Mass362.98
IUPAC Name2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
SMILESCOc1ccc2c(c1)CN(C(=O)CI)CCS2
InChIInChI=1S/C12H14INO2S/c1-16-10-2-3-11-9(6-10)8-14(4-5-17-11)12(15)7-13/h2-3,6H,4-5,7-8H2,1H3
InChIKeyZXZJKMVEMJXBJA-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
The IUPAC name of 2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone (CID 11405814) is 2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone.
What is the SMILES notation for 2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
The canonical SMILES for 2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone is COc1ccc2c(c1)CN(C(=O)CI)CCS2.
What is the InChIKey of 2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
The InChIKey is ZXZJKMVEMJXBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO2S/c1-16-10-2-3-11-9(6-10)8-14(4-5-17-11)12(15)7-13/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone has a molecular weight of 363.22 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone is sourced from PubChem (CID 11405814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).