(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol

C22H29NO3S — CID 153180317

IUPAC(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol
SMILESCCCC[C@]1(CC)CS(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H29NO3S/c1-4-6-12-22(5-2)15-27(25)20-14-18(24)19(26-3)13-17(20)21(23-22)16-10-8-7-9-11-16/h7-11,13-14,21,23-24H,4-6,12,15H2,1-3H3/t21-,22-,27?/m1/s1
InChIKeyWGAOPGXUNXERAO-XBRHSWDSSA-N
MW387.55 g/mol
LogP4.54
Rot. Bonds6

About (3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol

(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol (PubChem CID 153180317) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol
PubChem CID153180317
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol
SMILESCCCC[C@]1(CC)CS(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H29NO3S/c1-4-6-12-22(5-2)15-27(25)20-14-18(24)19(26-3)13-17(20)21(23-22)16-10-8-7-9-11-16/h7-11,13-14,21,23-24H,4-6,12,15H2,1-3H3/t21-,22-,27?/m1/s1
InChIKeyWGAOPGXUNXERAO-XBRHSWDSSA-N
XLogP4.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
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-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol (CID 153180317) is (3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol.
What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol is CCCC[C@]1(CC)CS(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol?
The InChIKey is WGAOPGXUNXERAO-XBRHSWDSSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-4-6-12-22(5-2)15-27(25)20-14-18(24)19(26-3)13-17(20)21(23-22)16-10-8-7-9-11-16/h7-11,13-14,21,23-24H,4-6,12,15H2,1-3H3/t21-,22-,27?/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol?
(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol has a molecular weight of 387.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 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-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol is sourced from PubChem (CID 153180317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).