ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate

C18H18FNO2S — CID 73057868

IUPACethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(F)cc2)Nc2ccccc2S1
InChIInChI=1S/C18H18FNO2S/c1-2-22-18(21)17-11-15(12-7-9-13(19)10-8-12)20-14-5-3-4-6-16(14)23-17/h3-10,15,17,20H,2,11H2,1H3
InChIKeyCQEGMSUIAZFQNU-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.41
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate

ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate (PubChem CID 73057868) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate
PubChem CID73057868
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Nameethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(F)cc2)Nc2ccccc2S1
InChIInChI=1S/C18H18FNO2S/c1-2-22-18(21)17-11-15(12-7-9-13(19)10-8-12)20-14-5-3-4-6-16(14)23-17/h3-10,15,17,20H,2,11H2,1H3
InChIKeyCQEGMSUIAZFQNU-UHFFFAOYSA-N
XLogP4.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,5R)-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 131868991
(2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 102430675
ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate
CID 134986993
ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 101256670
2-(4-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-amine
CID 73424977
1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 161322254
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 69004783
diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596185
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
CID 51162080
ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 131887910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate (CID 73057868) is ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate is CCOC(=O)C1CC(c2ccc(F)cc2)Nc2ccccc2S1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate?
The InChIKey is CQEGMSUIAZFQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2S/c1-2-22-18(21)17-11-15(12-7-9-13(19)10-8-12)20-14-5-3-4-6-16(14)23-17/h3-10,15,17,20H,2,11H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate?
ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate is sourced from PubChem (CID 73057868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).