(3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine

C23H31NO3S — CID 54480020

IUPAC(3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine
SMILESCCCC[C@]1(CC)CSc2cc(OC)c(OC)cc2[C@@H](c2ccccc2)N1O
InChIInChI=1S/C23H31NO3S/c1-5-7-13-23(6-2)16-28-21-15-20(27-4)19(26-3)14-18(21)22(24(23)25)17-11-9-8-10-12-17/h8-12,14-15,22,25H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
InChIKeyXOIRRMQBQBCHCC-DHIUTWEWSA-N
MW401.57 g/mol
LogP5.93
Rot. Bonds7

About (3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine

(3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine (PubChem CID 54480020) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine
PubChem CID54480020
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name(3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine
SMILESCCCC[C@]1(CC)CSc2cc(OC)c(OC)cc2[C@@H](c2ccccc2)N1O
InChIInChI=1S/C23H31NO3S/c1-5-7-13-23(6-2)16-28-21-15-20(27-4)19(26-3)14-18(21)22(24(23)25)17-11-9-8-10-12-17/h8-12,14-15,22,25H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
InChIKeyXOIRRMQBQBCHCC-DHIUTWEWSA-N
XLogP5.93
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine (CID 54480020) is (3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine.
What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine is CCCC[C@]1(CC)CSc2cc(OC)c(OC)cc2[C@@H](c2ccccc2)N1O.
What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine?
The InChIKey is XOIRRMQBQBCHCC-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-5-7-13-23(6-2)16-28-21-15-20(27-4)19(26-3)14-18(21)22(24(23)25)17-11-9-8-10-12-17/h8-12,14-15,22,25H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine?
(3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine has a molecular weight of 401.57 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-butyl-3-ethyl-4-hydroxy-7,8-dimethoxy-5-phenyl-2,5-dihydro-1,4-benzothiazepine is sourced from PubChem (CID 54480020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).