2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone

C14H19NO2S — CID 99884088

IUPAC2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone
SMILESCOCC(=O)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C14H19NO2S/c1-17-11-14(16)15-8-7-13(18-10-9-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1
InChIKeyGJQZOTNXUVZALQ-ZDUSSCGKSA-N
MW265.38 g/mol
LogP2.34
Rot. Bonds3

About 2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone

2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone (PubChem CID 99884088) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone
PubChem CID99884088
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone
SMILESCOCC(=O)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C14H19NO2S/c1-17-11-14(16)15-8-7-13(18-10-9-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1
InChIKeyGJQZOTNXUVZALQ-ZDUSSCGKSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone (CID 99884088) is 2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone is COCC(=O)N1CCS[C@H](c2ccccc2)CC1.
What is the InChIKey of 2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
The InChIKey is GJQZOTNXUVZALQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-17-11-14(16)15-8-7-13(18-10-9-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1.
What are the key properties of 2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone?
2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone has a molecular weight of 265.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 99884088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).