(2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol

C21H26FNO3S — CID 22882945

IUPAC(2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol
SMILESCC[C@@H](O)C[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(F)cc2)N1
InChIInChI=1S/C21H26FNO3S/c1-3-17(24)13-21(4-2)14-27(25,26)19-8-6-5-7-18(19)20(23-21)15-9-11-16(22)12-10-15/h5-12,17,20,23-24H,3-4,13-14H2,1-2H3/t17-,20+,21+/m1/s1
InChIKeyYCFXXOPIZJWYSV-QMMLZNLJSA-N
MW391.51 g/mol
LogP3.60
Rot. Bonds5

About (2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol

(2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol (PubChem CID 22882945) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is (2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol
PubChem CID22882945
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC Name(2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol
SMILESCC[C@@H](O)C[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(F)cc2)N1
InChIInChI=1S/C21H26FNO3S/c1-3-17(24)13-21(4-2)14-27(25,26)19-8-6-5-7-18(19)20(23-21)15-9-11-16(22)12-10-15/h5-12,17,20,23-24H,3-4,13-14H2,1-2H3/t17-,20+,21+/m1/s1
InChIKeyYCFXXOPIZJWYSV-QMMLZNLJSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?
The IUPAC name of (2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol (CID 22882945) is (2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol.
What is the SMILES notation for (2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?
The canonical SMILES for (2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol is CC[C@@H](O)C[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(F)cc2)N1.
What is the InChIKey of (2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?
The InChIKey is YCFXXOPIZJWYSV-QMMLZNLJSA-N. The full InChI is InChI=1S/C21H26FNO3S/c1-3-17(24)13-21(4-2)14-27(25,26)19-8-6-5-7-18(19)20(23-21)15-9-11-16(22)12-10-15/h5-12,17,20,23-24H,3-4,13-14H2,1-2H3/t17-,20+,21+/m1/s1.
What are the key properties of (2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol?
(2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol has a molecular weight of 391.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol is sourced from PubChem (CID 22882945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).