(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C23H21NO4S — CID 15687431

IUPAC(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@H]2Sc3cc(Oc4cccc(C)c4)ccc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C23H21NO4S/c1-14-4-3-5-17(12-14)28-18-10-11-19-20(13-18)29-22(21(25)23(26)24-19)15-6-8-16(27-2)9-7-15/h3-13,21-22,25H,1-2H3,(H,24,26)/t21-,22+/m0/s1
InChIKeyMVGRDYRIQLEIDX-FCHUYYIVSA-N
MW407.49 g/mol
LogP4.94
Rot. Bonds4

About (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 15687431) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID15687431
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@H]2Sc3cc(Oc4cccc(C)c4)ccc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C23H21NO4S/c1-14-4-3-5-17(12-14)28-18-10-11-19-20(13-18)29-22(21(25)23(26)24-19)15-6-8-16(27-2)9-7-15/h3-13,21-22,25H,1-2H3,(H,24,26)/t21-,22+/m0/s1
InChIKeyMVGRDYRIQLEIDX-FCHUYYIVSA-N
XLogP4.94
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10543362
(2S,3S)-3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70481959
(2R,3R)-3-hydroxy-8-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10566075
(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
CID 18606605
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-6-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10567351
(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10828015
(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70494662
(2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10519273
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
(2R,3R)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687451
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687452

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 15687431) is (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is COc1ccc([C@H]2Sc3cc(Oc4cccc(C)c4)ccc3NC(=O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is MVGRDYRIQLEIDX-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-14-4-3-5-17(12-14)28-18-10-11-19-20(13-18)29-22(21(25)23(26)24-19)15-6-8-16(27-2)9-7-15/h3-13,21-22,25H,1-2H3,(H,24,26)/t21-,22+/m0/s1.
What are the key properties of (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 407.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 15687431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).