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

C16H11FNO2S- — CID 7109740

IUPAC(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
SMILESO=C([O-])[C@H]1CC(c2ccc(F)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H12FNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/p-1/t15-/m1/s1
InChIKeyHYRNGOMMJVNASV-OAHLLOKOSA-M
MW300.33 g/mol
LogP2.56
Rot. Bonds2

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

(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate (PubChem CID 7109740) has the molecular formula C16H11FNO2S- and a molecular weight of 300.33 g/mol. Its IUPAC name is (2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Name(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
PubChem CID7109740
Molecular FormulaC16H11FNO2S-
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
SMILESO=C([O-])[C@H]1CC(c2ccc(F)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H12FNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/p-1/t15-/m1/s1
InChIKeyHYRNGOMMJVNASV-OAHLLOKOSA-M
XLogP2.56
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.56
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
8-Chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 12026694
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
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
(R*)-3-Ethoxycarbonyl-2-phenyl-3,5-dihydro-4,1-benzothiazepine
CID 139197557
Ethyl 3-phenyl-2h-benzo[b][1,4]thiazine-2-carboxylate
CID 164888413

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The IUPAC name of (2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate (CID 7109740) is (2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate.
What is the SMILES notation for (2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The canonical SMILES for (2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate is O=C([O-])[C@H]1CC(c2ccc(F)cc2)=Nc2ccccc2S1.
What is the InChIKey of (2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The InChIKey is HYRNGOMMJVNASV-OAHLLOKOSA-M. The full InChI is InChI=1S/C16H12FNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/p-1/t15-/m1/s1.
What are the key properties of (2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate has a molecular weight of 300.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate is sourced from PubChem (CID 7109740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).