3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

C23H31NO3S — CID 44531023

IUPAC3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCC1(CC)CN(c2ccccc2)c2ccc(O)cc2S(=O)(=O)C1CC(C)C
InChIInChI=1S/C23H31NO3S/c1-5-23(6-2)16-24(18-10-8-7-9-11-18)20-13-12-19(25)15-21(20)28(26,27)22(23)14-17(3)4/h7-13,15,17,22,25H,5-6,14,16H2,1-4H3
InChIKeyCGLGYUVQLOZZOE-UHFFFAOYSA-N
MW401.57 g/mol
LogP5.54
Rot. Bonds5

About 3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (PubChem CID 44531023) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

Molecular Properties

Compound Name3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
PubChem CID44531023
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCC1(CC)CN(c2ccccc2)c2ccc(O)cc2S(=O)(=O)C1CC(C)C
InChIInChI=1S/C23H31NO3S/c1-5-23(6-2)16-24(18-10-8-7-9-11-18)20-13-12-19(25)15-21(20)28(26,27)22(23)14-17(3)4/h7-13,15,17,22,25H,5-6,14,16H2,1-4H3
InChIKeyCGLGYUVQLOZZOE-UHFFFAOYSA-N
XLogP5.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The IUPAC name of 3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (CID 44531023) is 3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.
What is the SMILES notation for 3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The canonical SMILES for 3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is CCC1(CC)CN(c2ccccc2)c2ccc(O)cc2S(=O)(=O)C1CC(C)C.
What is the InChIKey of 3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The InChIKey is CGLGYUVQLOZZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-5-23(6-2)16-24(18-10-8-7-9-11-18)20-13-12-19(25)15-21(20)28(26,27)22(23)14-17(3)4/h7-13,15,17,22,25H,5-6,14,16H2,1-4H3.
What are the key properties of 3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol has a molecular weight of 401.57 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is sourced from PubChem (CID 44531023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).