ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate

C18H15NO2S — CID 141176200

IUPACethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate
SMILESCCOC(=O)C1=CC(c2ccccc2)=Nc2ccccc2S1
InChIInChI=1S/C18H15NO2S/c1-2-21-18(20)17-12-15(13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)22-17/h3-12H,2H2,1H3
InChIKeyGASBEPNJLPDQPY-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.36
Rot. Bonds3

About ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate

ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate (PubChem CID 141176200) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate
PubChem CID141176200
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Nameethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate
SMILESCCOC(=O)C1=CC(c2ccccc2)=Nc2ccccc2S1
InChIInChI=1S/C18H15NO2S/c1-2-21-18(20)17-12-15(13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)22-17/h3-12H,2H2,1H3
InChIKeyGASBEPNJLPDQPY-UHFFFAOYSA-N
XLogP4.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate?
The IUPAC name of ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate (CID 141176200) is ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate?
The canonical SMILES for ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate is CCOC(=O)C1=CC(c2ccccc2)=Nc2ccccc2S1.
What is the InChIKey of ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate?
The InChIKey is GASBEPNJLPDQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-2-21-18(20)17-12-15(13-8-4-3-5-9-13)19-14-10-6-7-11-16(14)22-17/h3-12H,2H2,1H3.
What are the key properties of ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate?
ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate is sourced from PubChem (CID 141176200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).