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

C24H33NO3S — CID 71241828

IUPAC(3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CC)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C24H33NO3S/c1-5-8-14-24(7-3)17-29(26,27)22-15-18(6-2)21(28-4)16-20(22)23(25-24)19-12-10-9-11-13-19/h9-13,15-16,23,25H,5-8,14,17H2,1-4H3/t23-,24-/m1/s1
InChIKeyDYNJCBHXKBPNII-DNQXCXABSA-N
MW415.60 g/mol
LogP5.06
Rot. Bonds7

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

(3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 71241828) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID71241828
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Name(3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CC)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C24H33NO3S/c1-5-8-14-24(7-3)17-29(26,27)22-15-18(6-2)21(28-4)16-20(22)23(25-24)19-12-10-9-11-13-19/h9-13,15-16,23,25H,5-8,14,17H2,1-4H3/t23-,24-/m1/s1
InChIKeyDYNJCBHXKBPNII-DNQXCXABSA-N
XLogP5.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 55.06
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-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 71241828) is (3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CC)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is DYNJCBHXKBPNII-DNQXCXABSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-5-8-14-24(7-3)17-29(26,27)22-15-18(6-2)21(28-4)16-20(22)23(25-24)19-12-10-9-11-13-19/h9-13,15-16,23,25H,5-8,14,17H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
(3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 415.60 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 71241828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).