1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol

C22H26F3NO4S — CID 57016378

IUPAC1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol
SMILESCC[C@H]1NC(c2ccccc2)c2cc(OC)ccc2S(=O)(=O)[C@@H]1CC(O)CC(F)(F)F
InChIInChI=1S/C22H26F3NO4S/c1-3-18-20(11-15(27)13-22(23,24)25)31(28,29)19-10-9-16(30-2)12-17(19)21(26-18)14-7-5-4-6-8-14/h4-10,12,15,18,20-21,26-27H,3,11,13H2,1-2H3/t15?,18-,20-,21?/m1/s1
InChIKeyJBSGDOSBFRILCJ-DVXKCVGBSA-N
MW457.51 g/mol
LogP4.01
Rot. Bonds6

About 1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol

1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol (PubChem CID 57016378) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol
PubChem CID57016378
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol
SMILESCC[C@H]1NC(c2ccccc2)c2cc(OC)ccc2S(=O)(=O)[C@@H]1CC(O)CC(F)(F)F
InChIInChI=1S/C22H26F3NO4S/c1-3-18-20(11-15(27)13-22(23,24)25)31(28,29)19-10-9-16(30-2)12-17(19)21(26-18)14-7-5-4-6-8-14/h4-10,12,15,18,20-21,26-27H,3,11,13H2,1-2H3/t15?,18-,20-,21?/m1/s1
InChIKeyJBSGDOSBFRILCJ-DVXKCVGBSA-N
XLogP4.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-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 1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol (CID 57016378) is 1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for 1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for 1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol is CC[C@H]1NC(c2ccccc2)c2cc(OC)ccc2S(=O)(=O)[C@@H]1CC(O)CC(F)(F)F.
What is the InChIKey of 1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol?
The InChIKey is JBSGDOSBFRILCJ-DVXKCVGBSA-N. The full InChI is InChI=1S/C22H26F3NO4S/c1-3-18-20(11-15(27)13-22(23,24)25)31(28,29)19-10-9-16(30-2)12-17(19)21(26-18)14-7-5-4-6-8-14/h4-10,12,15,18,20-21,26-27H,3,11,13H2,1-2H3/t15?,18-,20-,21?/m1/s1.
What are the key properties of 1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol?
1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol has a molecular weight of 457.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 57016378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).