4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide

C22H15N3O2S — CID 46365573

IUPAC4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
SMILESCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C22H15N3O2S/c1-25-18-11-10-16(24-21(26)15-8-6-14(13-23)7-9-15)12-20(18)28-19-5-3-2-4-17(19)22(25)27/h2-12H,1H3,(H,24,26)
InChIKeyJQVNZJBHTZXQIP-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.55
Rot. Bonds2

About 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide

4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide (PubChem CID 46365573) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
PubChem CID46365573
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC Name4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
SMILESCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C22H15N3O2S/c1-25-18-11-10-16(24-21(26)15-8-6-14(13-23)7-9-15)12-20(18)28-19-5-3-2-4-17(19)22(25)27/h2-12H,1H3,(H,24,26)
InChIKeyJQVNZJBHTZXQIP-UHFFFAOYSA-N
XLogP4.55
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide?
The IUPAC name of 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide (CID 46365573) is 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide.
What is the SMILES notation for 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide?
The canonical SMILES for 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide is CN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide?
The InChIKey is JQVNZJBHTZXQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c1-25-18-11-10-16(24-21(26)15-8-6-14(13-23)7-9-15)12-20(18)28-19-5-3-2-4-17(19)22(25)27/h2-12H,1H3,(H,24,26).
What are the key properties of 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide?
4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide has a molecular weight of 385.45 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide is sourced from PubChem (CID 46365573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).