3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile

C23H18N2OS — CID 51029836

IUPAC3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC(c3ccccc3)Sc3ccccc3C2=O)c1
InChIInChI=1S/C23H18N2OS/c24-14-17-7-6-8-18(13-17)15-25-16-22(19-9-2-1-3-10-19)27-21-12-5-4-11-20(21)23(25)26/h1-13,22H,15-16H2
InChIKeyLJCPOTSDXPGTOK-UHFFFAOYSA-N
MW370.48 g/mol
LogP5.05
Rot. Bonds3

About 3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile

3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile (PubChem CID 51029836) has the molecular formula C23H18N2OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile
PubChem CID51029836
Molecular FormulaC23H18N2OS
Molecular Weight370.48 g/mol
Exact Mass370.11
IUPAC Name3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC(c3ccccc3)Sc3ccccc3C2=O)c1
InChIInChI=1S/C23H18N2OS/c24-14-17-7-6-8-18(13-17)15-25-16-22(19-9-2-1-3-10-19)27-21-12-5-4-11-20(21)23(25)26/h1-13,22H,15-16H2
InChIKeyLJCPOTSDXPGTOK-UHFFFAOYSA-N
XLogP5.05
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile (CID 51029836) is 3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile is N#Cc1cccc(CN2CC(c3ccccc3)Sc3ccccc3C2=O)c1.
What is the InChIKey of 3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile?
The InChIKey is LJCPOTSDXPGTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2OS/c24-14-17-7-6-8-18(13-17)15-25-16-22(19-9-2-1-3-10-19)27-21-12-5-4-11-20(21)23(25)26/h1-13,22H,15-16H2.
What are the key properties of 3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile?
3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile has a molecular weight of 370.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 51029836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).