4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile

C26H34N2O3S — CID 67468335

IUPAC4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(CCCC#N)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C26H34N2O3S/c1-4-6-15-26(5-2)19-32(29,30)24-17-21(14-10-11-16-27)23(31-3)18-22(24)25(28-26)20-12-8-7-9-13-20/h7-9,12-13,17-18,25,28H,4-6,10-11,14-15,19H2,1-3H3
InChIKeyGJMOBPIECJPGKF-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.35
Rot. Bonds9

About 4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile

4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile (PubChem CID 67468335) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is 4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile
PubChem CID67468335
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(CCCC#N)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C26H34N2O3S/c1-4-6-15-26(5-2)19-32(29,30)24-17-21(14-10-11-16-27)23(31-3)18-22(24)25(28-26)20-12-8-7-9-13-20/h7-9,12-13,17-18,25,28H,4-6,10-11,14-15,19H2,1-3H3
InChIKeyGJMOBPIECJPGKF-UHFFFAOYSA-N
XLogP5.35
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile?
The IUPAC name of 4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile (CID 67468335) is 4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile.
What is the SMILES notation for 4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile?
The canonical SMILES for 4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile is CCCCC1(CC)CS(=O)(=O)c2cc(CCCC#N)c(OC)cc2C(c2ccccc2)N1.
What is the InChIKey of 4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile?
The InChIKey is GJMOBPIECJPGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-4-6-15-26(5-2)19-32(29,30)24-17-21(14-10-11-16-27)23(31-3)18-22(24)25(28-26)20-12-8-7-9-13-20/h7-9,12-13,17-18,25,28H,4-6,10-11,14-15,19H2,1-3H3.
What are the key properties of 4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile?
4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile has a molecular weight of 454.64 g/mol, XLogP of 5.35, 9 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-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile is sourced from PubChem (CID 67468335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).