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

C24H33NO4S — CID 146439447

IUPAC(3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(OC(C)C)ccc2C(c2ccccc2)N1O
InChIInChI=1S/C24H33NO4S/c1-5-7-15-24(6-2)17-30(27,28)22-16-20(29-18(3)4)13-14-21(22)23(25(24)26)19-11-9-8-10-12-19/h8-14,16,18,23,26H,5-7,15,17H2,1-4H3/t23?,24-/m1/s1
InChIKeyJXYRRHFUUSTNMK-XMMISQBUSA-N
MW431.60 g/mol
LogP5.38
Rot. Bonds7

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

(3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 146439447) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is (3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID146439447
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Name(3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(OC(C)C)ccc2C(c2ccccc2)N1O
InChIInChI=1S/C24H33NO4S/c1-5-7-15-24(6-2)17-30(27,28)22-16-20(29-18(3)4)13-14-21(22)23(25(24)26)19-11-9-8-10-12-19/h8-14,16,18,23,26H,5-7,15,17H2,1-4H3/t23?,24-/m1/s1
InChIKeyJXYRRHFUUSTNMK-XMMISQBUSA-N
XLogP5.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide (CID 146439447) is (3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide is CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC(C)C)ccc2C(c2ccccc2)N1O.
What is the InChIKey of (3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is JXYRRHFUUSTNMK-XMMISQBUSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-5-7-15-24(6-2)17-30(27,28)22-16-20(29-18(3)4)13-14-21(22)23(25(24)26)19-11-9-8-10-12-19/h8-14,16,18,23,26H,5-7,15,17H2,1-4H3/t23?,24-/m1/s1.
What are the key properties of (3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?
(3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 431.60 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-8-propan-2-yloxy-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 146439447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).