3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

C25H32F3NO3S2 — CID 146268872

IUPAC3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCCCC1(CCCC)CN(c2ccc(C(F)(F)F)cc2)c2cc(SC)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C25H32F3NO3S2/c1-4-6-12-24(13-7-5-2)16-29(19-10-8-18(9-11-19)25(26,27)28)20-14-22(33-3)21(30)15-23(20)34(31,32)17-24/h8-11,14-15,30H,4-7,12-13,16-17H2,1-3H3
InChIKeyCQLSPFOHYHEHDD-UHFFFAOYSA-N
MW515.66 g/mol
LogP7.43
Rot. Bonds8

About 3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (PubChem CID 146268872) has the molecular formula C25H32F3NO3S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

Molecular Properties

Compound Name3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
PubChem CID146268872
Molecular FormulaC25H32F3NO3S2
Molecular Weight515.66 g/mol
Exact Mass515.18
IUPAC Name3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCCCC1(CCCC)CN(c2ccc(C(F)(F)F)cc2)c2cc(SC)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C25H32F3NO3S2/c1-4-6-12-24(13-7-5-2)16-29(19-10-8-18(9-11-19)25(26,27)28)20-14-22(33-3)21(30)15-23(20)34(31,32)17-24/h8-11,14-15,30H,4-7,12-13,16-17H2,1-3H3
InChIKeyCQLSPFOHYHEHDD-UHFFFAOYSA-N
XLogP7.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The IUPAC name of 3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (CID 146268872) is 3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.
What is the SMILES notation for 3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The canonical SMILES for 3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is CCCCC1(CCCC)CN(c2ccc(C(F)(F)F)cc2)c2cc(SC)c(O)cc2S(=O)(=O)C1.
What is the InChIKey of 3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The InChIKey is CQLSPFOHYHEHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO3S2/c1-4-6-12-24(13-7-5-2)16-29(19-10-8-18(9-11-19)25(26,27)28)20-14-22(33-3)21(30)15-23(20)34(31,32)17-24/h8-11,14-15,30H,4-7,12-13,16-17H2,1-3H3.
What are the key properties of 3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol has a molecular weight of 515.66 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is sourced from PubChem (CID 146268872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).