3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol

C20H25NO2S — CID 54429811

IUPAC3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol
SMILESCCC1(CC)CSc2cc(O)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C20H25NO2S/c1-4-20(5-2)13-24-18-12-16(22)17(23-3)11-15(18)19(21-20)14-9-7-6-8-10-14/h6-12,19,21-22H,4-5,13H2,1-3H3
InChIKeyWGRCHKKSDGPFLK-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.74
Rot. Bonds4

About 3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol

3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol (PubChem CID 54429811) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol.

Molecular Properties

Compound Name3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol
PubChem CID54429811
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol
SMILESCCC1(CC)CSc2cc(O)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C20H25NO2S/c1-4-20(5-2)13-24-18-12-16(22)17(23-3)11-15(18)19(21-20)14-9-7-6-8-10-14/h6-12,19,21-22H,4-5,13H2,1-3H3
InChIKeyWGRCHKKSDGPFLK-UHFFFAOYSA-N
XLogP4.74
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol?
The IUPAC name of 3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol (CID 54429811) is 3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol.
What is the SMILES notation for 3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol?
The canonical SMILES for 3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol is CCC1(CC)CSc2cc(O)c(OC)cc2C(c2ccccc2)N1.
What is the InChIKey of 3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol?
The InChIKey is WGRCHKKSDGPFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-4-20(5-2)13-24-18-12-16(22)17(23-3)11-15(18)19(21-20)14-9-7-6-8-10-14/h6-12,19,21-22H,4-5,13H2,1-3H3.
What are the key properties of 3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol?
3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol has a molecular weight of 343.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol is sourced from PubChem (CID 54429811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).