ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate

C17H22ClNO3S — CID 73169062

IUPACethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C17H22ClNO3S/c1-2-22-17(21)8-7-16(20)19-10-9-15(23-12-11-19)13-5-3-4-6-14(13)18/h3-6,15H,2,7-12H2,1H3
InChIKeyILCBTDRHCBXWNL-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.69
Rot. Bonds5

About ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate

ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate (PubChem CID 73169062) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
PubChem CID73169062
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Nameethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C17H22ClNO3S/c1-2-22-17(21)8-7-16(20)19-10-9-15(23-12-11-19)13-5-3-4-6-14(13)18/h3-6,15H,2,7-12H2,1H3
InChIKeyILCBTDRHCBXWNL-UHFFFAOYSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate 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 4-[(S)-7-(o-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutyrate
CID 100033198
Ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate
CID 73169074
Methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 17642297
Ethyl 4-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
CID 90630075
Ethyl 4-(7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl)-4-oxobutanoate
CID 90631626
ethyl 4-[(7R)-7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
CID 100033196
Ethyl 1-[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 100122063
Ethyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 125555582
Ethyl 1-{[(4-chlorobenzyl)sulfanyl]acetyl}piperidine-4-carboxylate
CID 1075743
Ethyl 1-{[(2,6-dichlorobenzyl)sulfanyl]acetyl}piperidine-4-carboxylate
CID 1304695
Ethyl 4-(2-chlorobenzyl)-1-[(methylthio)acetyl]-4-piperidinecarboxylate
CID 25448104
Ethyl 4-(2-chlorobenzyl)-1-[3-(methylthio)propanoyl]-4-piperidinecarboxylate
CID 42392810

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate (CID 73169062) is ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The InChIKey is ILCBTDRHCBXWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-2-22-17(21)8-7-16(20)19-10-9-15(23-12-11-19)13-5-3-4-6-14(13)18/h3-6,15H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate has a molecular weight of 355.89 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate is sourced from PubChem (CID 73169062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).