3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide

C25H33F2NO2S2 — CID 146271989

IUPAC3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
SMILESCCCCC1(CCCC)CN(c2ccc(F)c(F)c2)c2cc(SC)c(OC)cc2S(=O)C1
InChIInChI=1S/C25H33F2NO2S2/c1-5-7-11-25(12-8-6-2)16-28(18-9-10-19(26)20(27)13-18)21-14-23(31-4)22(30-3)15-24(21)32(29)17-25/h9-10,13-15H,5-8,11-12,16-17H2,1-4H3
InChIKeyZYEIBCFCMXJLQL-UHFFFAOYSA-N
MW481.67 g/mol
LogP7.32
Rot. Bonds9

About 3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide

3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide (PubChem CID 146271989) has the molecular formula C25H33F2NO2S2 and a molecular weight of 481.67 g/mol. Its IUPAC name is 3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide.

Molecular Properties

Compound Name3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
PubChem CID146271989
Molecular FormulaC25H33F2NO2S2
Molecular Weight481.67 g/mol
Exact Mass481.19
IUPAC Name3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
SMILESCCCCC1(CCCC)CN(c2ccc(F)c(F)c2)c2cc(SC)c(OC)cc2S(=O)C1
InChIInChI=1S/C25H33F2NO2S2/c1-5-7-11-25(12-8-6-2)16-28(18-9-10-19(26)20(27)13-18)21-14-23(31-4)22(30-3)15-24(21)32(29)17-25/h9-10,13-15H,5-8,11-12,16-17H2,1-4H3
InChIKeyZYEIBCFCMXJLQL-UHFFFAOYSA-N
XLogP7.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.67
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
The IUPAC name of 3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide (CID 146271989) is 3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide.
What is the SMILES notation for 3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
The canonical SMILES for 3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide is CCCCC1(CCCC)CN(c2ccc(F)c(F)c2)c2cc(SC)c(OC)cc2S(=O)C1.
What is the InChIKey of 3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
The InChIKey is ZYEIBCFCMXJLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2NO2S2/c1-5-7-11-25(12-8-6-2)16-28(18-9-10-19(26)20(27)13-18)21-14-23(31-4)22(30-3)15-24(21)32(29)17-25/h9-10,13-15H,5-8,11-12,16-17H2,1-4H3.
What are the key properties of 3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide has a molecular weight of 481.67 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide is sourced from PubChem (CID 146271989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).