3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

C20H25NO2S2 — CID 172715479

IUPAC3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCC1(CC)CN(c2ccccc2)c2cc(SC)ccc2S(=O)(=O)C1
InChIInChI=1S/C20H25NO2S2/c1-4-20(5-2)14-21(16-9-7-6-8-10-16)18-13-17(24-3)11-12-19(18)25(22,23)15-20/h6-13H,4-5,14-15H2,1-3H3
InChIKeyFUOGBJYODYCPOT-UHFFFAOYSA-N
MW375.56 g/mol
LogP5.14
Rot. Bonds4

About 3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 172715479) has the molecular formula C20H25NO2S2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
PubChem CID172715479
Molecular FormulaC20H25NO2S2
Molecular Weight375.56 g/mol
Exact Mass375.13
IUPAC Name3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCC1(CC)CN(c2ccccc2)c2cc(SC)ccc2S(=O)(=O)C1
InChIInChI=1S/C20H25NO2S2/c1-4-20(5-2)14-21(16-9-7-6-8-10-16)18-13-17(24-3)11-12-19(18)25(22,23)15-20/h6-13H,4-5,14-15H2,1-3H3
InChIKeyFUOGBJYODYCPOT-UHFFFAOYSA-N
XLogP5.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The IUPAC name of 3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 172715479) is 3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is CCC1(CC)CN(c2ccccc2)c2cc(SC)ccc2S(=O)(=O)C1.
What is the InChIKey of 3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The InChIKey is FUOGBJYODYCPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S2/c1-4-20(5-2)14-21(16-9-7-6-8-10-16)18-13-17(24-3)11-12-19(18)25(22,23)15-20/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of 3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 375.56 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 172715479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).