3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol

C20H26N2OS — CID 57123939

IUPAC3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol
SMILESCCCCC1(CC)CN(c2ccccc2)c2ccc(O)cc2SN1
InChIInChI=1S/C20H26N2OS/c1-3-5-13-20(4-2)15-22(16-9-7-6-8-10-16)18-12-11-17(23)14-19(18)24-21-20/h6-12,14,21,23H,3-5,13,15H2,1-2H3
InChIKeyLRQBWVHXSSIRLE-UHFFFAOYSA-N
MW342.51 g/mol
LogP5.48
Rot. Bonds5

About 3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol

3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol (PubChem CID 57123939) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol.

Molecular Properties

Compound Name3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol
PubChem CID57123939
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol
SMILESCCCCC1(CC)CN(c2ccccc2)c2ccc(O)cc2SN1
InChIInChI=1S/C20H26N2OS/c1-3-5-13-20(4-2)15-22(16-9-7-6-8-10-16)18-12-11-17(23)14-19(18)24-21-20/h6-12,14,21,23H,3-5,13,15H2,1-2H3
InChIKeyLRQBWVHXSSIRLE-UHFFFAOYSA-N
XLogP5.48
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170712035
3-butyl-3-ethyl-5-oxido-1-phenyl-4,5-dihydro-2H-1,5-benzodiazepin-5-ium-7-ol
CID 142644290
(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146271750
4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride
CID 67643837
2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
CID 170940841
(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146268920
3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
CID 153372058
(3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol
CID 67015343
2-amino-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]propanoic acid
CID 155025239
2-amino-3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid
CID 154618776
(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 10479011
3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 146268746

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol?
The IUPAC name of 3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol (CID 57123939) is 3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol.
What is the SMILES notation for 3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol?
The canonical SMILES for 3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol is CCCCC1(CC)CN(c2ccccc2)c2ccc(O)cc2SN1.
What is the InChIKey of 3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol?
The InChIKey is LRQBWVHXSSIRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-3-5-13-20(4-2)15-22(16-9-7-6-8-10-16)18-12-11-17(23)14-19(18)24-21-20/h6-12,14,21,23H,3-5,13,15H2,1-2H3.
What are the key properties of 3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol?
3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol has a molecular weight of 342.51 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-ol is sourced from PubChem (CID 57123939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).