4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate

C16H13NO2S — CID 3268136

IUPAC4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate
SMILESO=C([O-])C1CC(c2ccccc2)=[NH+]c2ccccc2S1
InChIInChI=1S/C16H13NO2S/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15/h1-9,15H,10H2,(H,18,19)
InChIKeyBUHNCRFGISFTRP-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.50
Rot. Bonds2

About 4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate

4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate (PubChem CID 3268136) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate.

Molecular Properties

Compound Name4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate
PubChem CID3268136
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate
SMILESO=C([O-])C1CC(c2ccccc2)=[NH+]c2ccccc2S1
InChIInChI=1S/C16H13NO2S/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15/h1-9,15H,10H2,(H,18,19)
InChIKeyBUHNCRFGISFTRP-UHFFFAOYSA-N
XLogP0.50
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate?
The IUPAC name of 4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate (CID 3268136) is 4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate.
What is the SMILES notation for 4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate?
The canonical SMILES for 4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate is O=C([O-])C1CC(c2ccccc2)=[NH+]c2ccccc2S1.
What is the InChIKey of 4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate?
The InChIKey is BUHNCRFGISFTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15/h1-9,15H,10H2,(H,18,19).
What are the key properties of 4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate?
4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate is sourced from PubChem (CID 3268136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).