(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol

C17H27NO4S — CID 129040012

IUPAC(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(O)cc2[C@@H](C)N1
InChIInChI=1S/C17H27NO4S/c1-5-7-8-17(6-2)11-23(20,21)16-10-15(22-4)14(19)9-13(16)12(3)18-17/h9-10,12,18-19H,5-8,11H2,1-4H3/t12-,17-/m1/s1
InChIKeyHBDCTHNPUFHTFY-SJKOYZFVSA-N
MW341.47 g/mol
LogP3.18
Rot. Bonds5

About (3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol

(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol (PubChem CID 129040012) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
PubChem CID129040012
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(O)cc2[C@@H](C)N1
InChIInChI=1S/C17H27NO4S/c1-5-7-8-17(6-2)11-23(20,21)16-10-15(22-4)14(19)9-13(16)12(3)18-17/h9-10,12,18-19H,5-8,11H2,1-4H3/t12-,17-/m1/s1
InChIKeyHBDCTHNPUFHTFY-SJKOYZFVSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol (CID 129040012) is (3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol.
What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol is CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(O)cc2[C@@H](C)N1.
What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?
The InChIKey is HBDCTHNPUFHTFY-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-5-7-8-17(6-2)11-23(20,21)16-10-15(22-4)14(19)9-13(16)12(3)18-17/h9-10,12,18-19H,5-8,11H2,1-4H3/t12-,17-/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?
(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol has a molecular weight of 341.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol is sourced from PubChem (CID 129040012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).