ethyl 7-phenyl-1,4-thiazepane-4-carboxylate

C14H19NO2S — CID 73169006

IUPACethyl 7-phenyl-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C14H19NO2S/c1-2-17-14(16)15-9-8-13(18-11-10-15)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyXSOHHJNTYGNJQZ-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.32
Rot. Bonds2

About ethyl 7-phenyl-1,4-thiazepane-4-carboxylate

ethyl 7-phenyl-1,4-thiazepane-4-carboxylate (PubChem CID 73169006) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is ethyl 7-phenyl-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-phenyl-1,4-thiazepane-4-carboxylate
PubChem CID73169006
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Nameethyl 7-phenyl-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C14H19NO2S/c1-2-17-14(16)15-9-8-13(18-11-10-15)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyXSOHHJNTYGNJQZ-UHFFFAOYSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 7-phenyl-1,4-thiazepane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
CID 4195724
1-(7-(2-Fluorophenyl)-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 90630071
Ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate
CID 90630162
ethyl 4-[(S)-7-(o-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutyrate
CID 100033198
tetrahydro-4H-pyran-4-yl (S)-7-(o-fluorophenyl)-1,4-thiazepane-4-carboxylate
CID 100034083
Ethyl 7-phenyl-1,4-thiazepane-4-carboxylate 1,1-dioxide
CID 121021516
Ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate
CID 73169074
2-(cyclopentylthio)-1-[(S)-7-phenyl-1,4-thiazepan-4-yl]-1-ethanone
CID 99878302
1-[(S)-7-phenyl-1,4-thiazepan-4-yl]-4-penten-1-one
CID 99884086
2-methoxy-1-[(S)-7-phenyl-1,4-thiazepan-4-yl]-1-ethanone
CID 99884088
3-{2-oxo-2-[(S)-7-phenyl-1,4-thiazepan-4-yl]ethyl}-1,3-oxazolidin-2-one
CID 99884160
methyl [(S)-1-[2-(benzylthio)acetyl]-3-pyrrolidinylthio]acetate
CID 99982114

Frequently Asked Questions

What is the IUPAC name of ethyl 7-phenyl-1,4-thiazepane-4-carboxylate?
The IUPAC name of ethyl 7-phenyl-1,4-thiazepane-4-carboxylate (CID 73169006) is ethyl 7-phenyl-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for ethyl 7-phenyl-1,4-thiazepane-4-carboxylate?
The canonical SMILES for ethyl 7-phenyl-1,4-thiazepane-4-carboxylate is CCOC(=O)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of ethyl 7-phenyl-1,4-thiazepane-4-carboxylate?
The InChIKey is XSOHHJNTYGNJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-17-14(16)15-9-8-13(18-11-10-15)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of ethyl 7-phenyl-1,4-thiazepane-4-carboxylate?
ethyl 7-phenyl-1,4-thiazepane-4-carboxylate has a molecular weight of 265.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-phenyl-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 73169006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).