3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol

C20H26N2O2S — CID 170712086

IUPAC3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol
SMILESCCCCC1CN(c2ccccc2)c2cc(OC)c(O)cc2SN1C
InChIInChI=1S/C20H26N2O2S/c1-4-5-9-16-14-22(15-10-7-6-8-11-15)17-12-19(24-3)18(23)13-20(17)25-21(16)2/h6-8,10-13,16,23H,4-5,9,14H2,1-3H3
InChIKeyFTSBUUBEVDUVLR-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.05
Rot. Bonds5

About 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol

3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol (PubChem CID 170712086) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol.

Molecular Properties

Compound Name3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol
PubChem CID170712086
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol
SMILESCCCCC1CN(c2ccccc2)c2cc(OC)c(O)cc2SN1C
InChIInChI=1S/C20H26N2O2S/c1-4-5-9-16-14-22(15-10-7-6-8-11-15)17-12-19(24-3)18(23)13-20(17)25-21(16)2/h6-8,10-13,16,23H,4-5,9,14H2,1-3H3
InChIKeyFTSBUUBEVDUVLR-UHFFFAOYSA-N
XLogP5.05
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate
CID 170712095
3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid
CID 169162061
3-[2-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)oxy]ethyl]-1-methylimidazolidine-2,4-dione
CID 169161967
3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid
CID 170192700
(Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol
CID 156748653
ethyl 2-[(3-butyl-7-methoxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170940799
3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 175983628
2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
CID 170712185
ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate
CID 166153115
(Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol
CID 169162339
methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate
CID 174110658
3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
CID 153372058

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol?
The IUPAC name of 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol (CID 170712086) is 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol.
What is the SMILES notation for 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol?
The canonical SMILES for 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol is CCCCC1CN(c2ccccc2)c2cc(OC)c(O)cc2SN1C.
What is the InChIKey of 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol?
The InChIKey is FTSBUUBEVDUVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-4-5-9-16-14-22(15-10-7-6-8-11-15)17-12-19(24-3)18(23)13-20(17)25-21(16)2/h6-8,10-13,16,23H,4-5,9,14H2,1-3H3.
What are the key properties of 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol?
3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol has a molecular weight of 358.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol is sourced from PubChem (CID 170712086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).