4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile

C23H28N2O2S2 — CID 146271783

IUPAC4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile
SMILESCCCCC1(CC)CN(c2ccc(C#N)cc2)c2cc(SC)c(O)cc2S(=O)C1
InChIInChI=1S/C23H28N2O2S2/c1-4-6-11-23(5-2)15-25(18-9-7-17(14-24)8-10-18)19-12-21(28-3)20(26)13-22(19)29(27)16-23/h7-10,12-13,26H,4-6,11,15-16H2,1-3H3
InChIKeyWXOTUFGKZJTOOE-UHFFFAOYSA-N
MW428.62 g/mol
LogP5.83
Rot. Bonds6

About 4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile

4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile (PubChem CID 146271783) has the molecular formula C23H28N2O2S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile
PubChem CID146271783
Molecular FormulaC23H28N2O2S2
Molecular Weight428.62 g/mol
Exact Mass428.16
IUPAC Name4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile
SMILESCCCCC1(CC)CN(c2ccc(C#N)cc2)c2cc(SC)c(O)cc2S(=O)C1
InChIInChI=1S/C23H28N2O2S2/c1-4-6-11-23(5-2)15-25(18-9-7-17(14-24)8-10-18)19-12-21(28-3)20(26)13-22(19)29(27)16-23/h7-10,12-13,26H,4-6,11,15-16H2,1-3H3
InChIKeyWXOTUFGKZJTOOE-UHFFFAOYSA-N
XLogP5.83
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile 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-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile?
The IUPAC name of 4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile (CID 146271783) is 4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile.
What is the SMILES notation for 4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile?
The canonical SMILES for 4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile is CCCCC1(CC)CN(c2ccc(C#N)cc2)c2cc(SC)c(O)cc2S(=O)C1.
What is the InChIKey of 4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile?
The InChIKey is WXOTUFGKZJTOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S2/c1-4-6-11-23(5-2)15-25(18-9-7-17(14-24)8-10-18)19-12-21(28-3)20(26)13-22(19)29(27)16-23/h7-10,12-13,26H,4-6,11,15-16H2,1-3H3.
What are the key properties of 4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile?
4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile has a molecular weight of 428.62 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butyl-3-ethyl-8-hydroxy-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)benzonitrile is sourced from PubChem (CID 146271783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).