(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

C16H12FNO2S — CID 7109743

IUPAC(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
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)/t15-/m0/s1
InChIKeyHYRNGOMMJVNASV-HNNXBMFYSA-N
MW301.34 g/mol
LogP3.90
Rot. Bonds2

About (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 7109743) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
PubChem CID7109743
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
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)/t15-/m0/s1
InChIKeyHYRNGOMMJVNASV-HNNXBMFYSA-N
XLogP3.90
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (CID 7109743) is (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is O=C(O)[C@@H]1CC(c2ccc(F)cc2)=Nc2ccccc2S1.
What is the InChIKey of (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is HYRNGOMMJVNASV-HNNXBMFYSA-N. 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)/t15-/m0/s1.
What are the key properties of (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 7109743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).