(3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol

C19H23NO4S — CID 161356787

IUPAC(3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
SMILESCC[C@@]1(C)CS(=O)(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C19H23NO4S/c1-4-19(2)12-25(22,23)17-11-15(21)16(24-3)10-14(17)18(20-19)13-8-6-5-7-9-13/h5-11,18,20-21H,4,12H2,1-3H3/t18-,19+/m1/s1
InChIKeyVOQOIBBYZFOSIL-MOPGFXCFSA-N
MW361.46 g/mol
LogP3.04
Rot. Bonds3

About (3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol

(3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol (PubChem CID 161356787) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is (3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol.

Molecular Properties

Compound Name(3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
PubChem CID161356787
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name(3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
SMILESCC[C@@]1(C)CS(=O)(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C19H23NO4S/c1-4-19(2)12-25(22,23)17-11-15(21)16(24-3)10-14(17)18(20-19)13-8-6-5-7-9-13/h5-11,18,20-21H,4,12H2,1-3H3/t18-,19+/m1/s1
InChIKeyVOQOIBBYZFOSIL-MOPGFXCFSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54263126
(3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
CID 129037804
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 159900438
(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-4-ium-8-ol
CID 140800562
3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile
CID 67466005
3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol
CID 54429811
1-[(3R,5S)-7,8-dimethoxy-1,1-dioxo-5-phenyl-3-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-one
CID 18665610
(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol
CID 153180317
3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide
CID 123748578
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid
CID 67464286
3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid
CID 67465637
(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid
CID 71237628

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol?
The IUPAC name of (3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol (CID 161356787) is (3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol.
What is the SMILES notation for (3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol?
The canonical SMILES for (3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol is CC[C@@]1(C)CS(=O)(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol?
The InChIKey is VOQOIBBYZFOSIL-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-4-19(2)12-25(22,23)17-11-15(21)16(24-3)10-14(17)18(20-19)13-8-6-5-7-9-13/h5-11,18,20-21H,4,12H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol?
(3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol has a molecular weight of 361.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-ethyl-7-methoxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol is sourced from PubChem (CID 161356787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).