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

C18H16FNO2S — CID 73057268

IUPACethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(F)cc2)=Nc2ccccc2S1
InChIInChI=1S/C18H16FNO2S/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/h3-10,17H,2,11H2,1H3
InChIKeyHYVOTCVXCAXXCP-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.37
Rot. Bonds3

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

ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate (PubChem CID 73057268) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
PubChem CID73057268
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Nameethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(F)cc2)=Nc2ccccc2S1
InChIInChI=1S/C18H16FNO2S/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/h3-10,17H,2,11H2,1H3
InChIKeyHYVOTCVXCAXXCP-UHFFFAOYSA-N
XLogP4.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 3268137
4-(4-Fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 12026693
6-Fluoro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 44446051
Ethyl 3-[2-(3-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-oxopropanoate
CID 358408
4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-2H-pyran-2-one
CID 135400380
2H-1,4-Benzothiazine-2-carboxylic acid, 2-methyl-3-phenyl-, ethyl ester
CID 354061
8-Fluoro-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 367309
8-Fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 393916
3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135400432
4-Methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid
CID 54061464
ethyl 4-[C-[2-(4-fluorophenyl)sulfanylethenyl]-N-(4-methylphenyl)carbonimidoyl]sulfanylbutanoate
CID 140097052
Ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176197

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate (CID 73057268) is ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate is CCOC(=O)C1CC(c2ccc(F)cc2)=Nc2ccccc2S1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The InChIKey is HYVOTCVXCAXXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/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/h3-10,17H,2,11H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate is sourced from PubChem (CID 73057268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).