3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide

C26H30N2O2S3 — CID 169162054

IUPAC3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(-c3cccc(SO)c3)cc2S(=O)N1C
InChIInChI=1S/C26H30N2O2S3/c1-4-5-11-21-18-28(20-12-7-6-8-13-20)24-17-25(31-3)23(16-26(24)33(30)27(21)2)19-10-9-14-22(15-19)32-29/h6-10,12-17,21,29H,4-5,11,18H2,1-3H3
InChIKeyPVGAMEZQYAVEBU-UHFFFAOYSA-N
MW498.74 g/mol
LogP7.31
Rot. Bonds7

About 3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide

3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide (PubChem CID 169162054) has the molecular formula C26H30N2O2S3 and a molecular weight of 498.74 g/mol. Its IUPAC name is 3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide.

Molecular Properties

Compound Name3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide
PubChem CID169162054
Molecular FormulaC26H30N2O2S3
Molecular Weight498.74 g/mol
Exact Mass498.15
IUPAC Name3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(-c3cccc(SO)c3)cc2S(=O)N1C
InChIInChI=1S/C26H30N2O2S3/c1-4-5-11-21-18-28(20-12-7-6-8-13-20)24-17-25(31-3)23(16-26(24)33(30)27(21)2)19-10-9-14-22(15-19)32-29/h6-10,12-17,21,29H,4-5,11,18H2,1-3H3
InChIKeyPVGAMEZQYAVEBU-UHFFFAOYSA-N
XLogP7.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.74
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide with MolForge

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Launch Full Analysis

Related Compounds

3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid
CID 169162095
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 169162039
(Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid
CID 169162402
4-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 170192329
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic acid
CID 170192291
ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate
CID 169162418
3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid
CID 169162061
3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid
CID 170192700
3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxypropanoic acid
CID 166153124
3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid
CID 170192718
ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate
CID 169161993
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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide?
The IUPAC name of 3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide (CID 169162054) is 3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide.
What is the SMILES notation for 3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide?
The canonical SMILES for 3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide is CCCCC1CN(c2ccccc2)c2cc(SC)c(-c3cccc(SO)c3)cc2S(=O)N1C.
What is the InChIKey of 3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide?
The InChIKey is PVGAMEZQYAVEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S3/c1-4-5-11-21-18-28(20-12-7-6-8-13-20)24-17-25(31-3)23(16-26(24)33(30)27(21)2)19-10-9-14-22(15-19)32-29/h6-10,12-17,21,29H,4-5,11,18H2,1-3H3.
What are the key properties of 3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide?
3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide has a molecular weight of 498.74 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide is sourced from PubChem (CID 169162054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).