[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid

C23H31NO6S2 — CID 71734215

IUPAC[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C23H31NO6S2/c1-4-6-12-23(5-2)16-31(25,26)21-13-18(15-32(27,28)29)20(30-3)14-19(21)22(24-23)17-10-8-7-9-11-17/h7-11,13-14,22,24H,4-6,12,15-16H2,1-3H3,(H,27,28,29)/t22-,23-/m1/s1
InChIKeyBFWPUQURSUWSSX-DHIUTWEWSA-N
MW481.64 g/mol
LogP3.89
Rot. Bonds8

About [(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid

[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid (PubChem CID 71734215) has the molecular formula C23H31NO6S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is [(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid
PubChem CID71734215
Molecular FormulaC23H31NO6S2
Molecular Weight481.64 g/mol
Exact Mass481.16
IUPAC Name[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C23H31NO6S2/c1-4-6-12-23(5-2)16-31(25,26)21-13-18(15-32(27,28)29)20(30-3)14-19(21)22(24-23)17-10-8-7-9-11-17/h7-11,13-14,22,24H,4-6,12,15-16H2,1-3H3,(H,27,28,29)/t22-,23-/m1/s1
InChIKeyBFWPUQURSUWSSX-DHIUTWEWSA-N
XLogP3.89
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid?
The IUPAC name of [(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid (CID 71734215) is [(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid.
What is the SMILES notation for [(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid?
The canonical SMILES for [(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of [(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid?
The InChIKey is BFWPUQURSUWSSX-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H31NO6S2/c1-4-6-12-23(5-2)16-31(25,26)21-13-18(15-32(27,28)29)20(30-3)14-19(21)22(24-23)17-10-8-7-9-11-17/h7-11,13-14,22,24H,4-6,12,15-16H2,1-3H3,(H,27,28,29)/t22-,23-/m1/s1.
What are the key properties of [(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid?
[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid has a molecular weight of 481.64 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methanesulfonic acid is sourced from PubChem (CID 71734215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).