4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol

C22H29NO4S — CID 54350504

IUPAC4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol
SMILESCC[C@H]1NC(c2ccccc2)c2ccc(OC)cc2S(=O)(=O)[C@@H]1CCC(C)O
InChIInChI=1S/C22H29NO4S/c1-4-19-20(13-10-15(2)24)28(25,26)21-14-17(27-3)11-12-18(21)22(23-19)16-8-6-5-7-9-16/h5-9,11-12,14-15,19-20,22-24H,4,10,13H2,1-3H3/t15?,19-,20-,22?/m1/s1
InChIKeyUFJQMWLVJDQGLW-GBWCEYSQSA-N
MW403.54 g/mol
LogP3.47
Rot. Bonds6

About 4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol

4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol (PubChem CID 54350504) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol.

Molecular Properties

Compound Name4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol
PubChem CID54350504
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol
SMILESCC[C@H]1NC(c2ccccc2)c2ccc(OC)cc2S(=O)(=O)[C@@H]1CCC(C)O
InChIInChI=1S/C22H29NO4S/c1-4-19-20(13-10-15(2)24)28(25,26)21-14-17(27-3)11-12-18(21)22(23-19)16-8-6-5-7-9-16/h5-9,11-12,14-15,19-20,22-24H,4,10,13H2,1-3H3/t15?,19-,20-,22?/m1/s1
InChIKeyUFJQMWLVJDQGLW-GBWCEYSQSA-N
XLogP3.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol?
The IUPAC name of 4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol (CID 54350504) is 4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol.
What is the SMILES notation for 4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol?
The canonical SMILES for 4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol is CC[C@H]1NC(c2ccccc2)c2ccc(OC)cc2S(=O)(=O)[C@@H]1CCC(C)O.
What is the InChIKey of 4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol?
The InChIKey is UFJQMWLVJDQGLW-GBWCEYSQSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-4-19-20(13-10-15(2)24)28(25,26)21-14-17(27-3)11-12-18(21)22(23-19)16-8-6-5-7-9-16/h5-9,11-12,14-15,19-20,22-24H,4,10,13H2,1-3H3/t15?,19-,20-,22?/m1/s1.
What are the key properties of 4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol?
4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol has a molecular weight of 403.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol is sourced from PubChem (CID 54350504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).