3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile

C16H13N3OS — CID 76575992

IUPAC3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile
SMILESN#Cc1cccc(-c2cccc3c2SCC(N)C(=O)N3)c1
InChIInChI=1S/C16H13N3OS/c17-8-10-3-1-4-11(7-10)12-5-2-6-14-15(12)21-9-13(18)16(20)19-14/h1-7,13H,9,18H2,(H,19,20)
InChIKeyURRUUXDIBLVYMJ-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.60
Rot. Bonds1

About 3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile

3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile (PubChem CID 76575992) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile
PubChem CID76575992
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile
SMILESN#Cc1cccc(-c2cccc3c2SCC(N)C(=O)N3)c1
InChIInChI=1S/C16H13N3OS/c17-8-10-3-1-4-11(7-10)12-5-2-6-14-15(12)21-9-13(18)16(20)19-14/h1-7,13H,9,18H2,(H,19,20)
InChIKeyURRUUXDIBLVYMJ-UHFFFAOYSA-N
XLogP2.60
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile?
The IUPAC name of 3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile (CID 76575992) is 3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile.
What is the SMILES notation for 3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile?
The canonical SMILES for 3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile is N#Cc1cccc(-c2cccc3c2SCC(N)C(=O)N3)c1.
What is the InChIKey of 3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile?
The InChIKey is URRUUXDIBLVYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c17-8-10-3-1-4-11(7-10)12-5-2-6-14-15(12)21-9-13(18)16(20)19-14/h1-7,13H,9,18H2,(H,19,20).
What are the key properties of 3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile?
3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile has a molecular weight of 295.37 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-9-yl)benzonitrile is sourced from PubChem (CID 76575992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).