(3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C23H31NO3S — CID 71241841

IUPAC(3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(C)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C23H31NO3S/c1-5-7-13-23(6-2)16-28(25,26)21-14-17(3)20(27-4)15-19(21)22(24-23)18-11-9-8-10-12-18/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
InChIKeyIPWYFVPPJJWMNS-DHIUTWEWSA-N
MW401.57 g/mol
LogP4.81
Rot. Bonds6

About (3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

(3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 71241841) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID71241841
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name(3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(C)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C23H31NO3S/c1-5-7-13-23(6-2)16-28(25,26)21-14-17(3)20(27-4)15-19(21)22(24-23)18-11-9-8-10-12-18/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
InChIKeyIPWYFVPPJJWMNS-DHIUTWEWSA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 71241841) is (3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCC[C@]1(CC)CS(=O)(=O)c2cc(C)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is IPWYFVPPJJWMNS-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-5-7-13-23(6-2)16-28(25,26)21-14-17(3)20(27-4)15-19(21)22(24-23)18-11-9-8-10-12-18/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
(3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 401.57 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-butyl-3-ethyl-7-methoxy-8-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 71241841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).