(3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide

C23H31NO4S — CID 164775894

IUPAC(3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCC[C@]1(CC)CS(=O)(=O)c2cc(OC(C)C)ccc2[C@@H](c2ccccc2)N1O
InChIInChI=1S/C23H31NO4S/c1-5-14-23(6-2)16-29(26,27)21-15-19(28-17(3)4)12-13-20(21)22(24(23)25)18-10-8-7-9-11-18/h7-13,15,17,22,25H,5-6,14,16H2,1-4H3/t22-,23-/m1/s1
InChIKeyRDTBSQIHBRLFAF-DHIUTWEWSA-N
MW417.57 g/mol
LogP4.99
Rot. Bonds6

About (3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide

(3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 164775894) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is (3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID164775894
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name(3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCC[C@]1(CC)CS(=O)(=O)c2cc(OC(C)C)ccc2[C@@H](c2ccccc2)N1O
InChIInChI=1S/C23H31NO4S/c1-5-14-23(6-2)16-29(26,27)21-15-19(28-17(3)4)12-13-20(21)22(24(23)25)18-10-8-7-9-11-18/h7-13,15,17,22,25H,5-6,14,16H2,1-4H3/t22-,23-/m1/s1
InChIKeyRDTBSQIHBRLFAF-DHIUTWEWSA-N
XLogP4.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
CID 146439447
(3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol
CID 67015343
(3R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1H-1,4-benzodiazepine-7,8-diol
CID 142644320
(3R,5R)-8-(bromomethyl)-3-butyl-3-ethyl-4-hydroxy-7-methoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine
CID 67466592
(2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92985264
(2R)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92985263
(3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 70302390
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
CID 170541304
1-ethylsulfonyl-4-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 78852985
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683700
methyl 3-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598639
2,2-diethyl-3-hydroxy-4-phenyl-4H-1,3-benzoxazine
CID 168876188

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide (CID 164775894) is (3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide is CCC[C@]1(CC)CS(=O)(=O)c2cc(OC(C)C)ccc2[C@@H](c2ccccc2)N1O.
What is the InChIKey of (3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is RDTBSQIHBRLFAF-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-5-14-23(6-2)16-29(26,27)21-15-19(28-17(3)4)12-13-20(21)22(24(23)25)18-10-8-7-9-11-18/h7-13,15,17,22,25H,5-6,14,16H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of (3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?
(3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 417.57 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-3-propyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 164775894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).