ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate

C14H18ClNO2S — CID 73169074

IUPACethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClNO2S/c1-2-18-14(17)16-8-7-13(19-10-9-16)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3
InChIKeyDATPJWJGGNPQCV-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.98
Rot. Bonds2

About ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate

ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate (PubChem CID 73169074) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate
PubChem CID73169074
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Nameethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClNO2S/c1-2-18-14(17)16-8-7-13(19-10-9-16)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3
InChIKeyDATPJWJGGNPQCV-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-{[(2-chlorobenzyl)sulfanyl]acetyl}-1-piperazinecarboxylate
CID 1208588
Ethyl 7-phenyl-1,4-thiazepane-4-carboxylate
CID 73169006
Ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate
CID 90630162
Ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
CID 73169062
1-[(S)-7-(o-chlorophenyl)-1,4-thiazepan-4-yl]-3-methyl-2-buten-1-one
CID 99878588
[(S)-7-(o-chlorophenyl)-1,4-thiazepan-4-yl]morpholinomethanone
CID 99878701
[(S)-7-(o-chlorophenyl)-1,4-thiazepan-4-yl]cyclopropylmethanone
CID 99903902
S-[(4-chlorophenyl)methyl] azepane-1-carbothioate
CID 21482006
3-[(3R)-3-[(2-chlorophenyl)methylsulfanyl]butanoyl]-1,3-oxazolidin-2-one
CID 134970234
1-[7-(2-Chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one
CID 76151781
Ethyl 7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxylate
CID 90631707
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one
CID 99878656

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate?
The IUPAC name of ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate (CID 73169074) is ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate?
The canonical SMILES for ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate is CCOC(=O)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate?
The InChIKey is DATPJWJGGNPQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-2-18-14(17)16-8-7-13(19-10-9-16)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3.
What are the key properties of ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate?
ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate has a molecular weight of 299.82 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-chlorophenyl)-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 73169074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).