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

C22H30NO4S+ — CID 140800562

IUPAC(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-4-ium-8-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)[NH2+]1
InChIInChI=1S/C22H29NO4S/c1-4-6-12-22(5-2)15-28(25,26)20-14-18(24)19(27-3)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/p+1/t21-,22-/m1/s1
InChIKeyNLCSQMQPMRVENI-FGZHOGPDSA-O
MW404.55 g/mol
LogP3.18
Rot. Bonds6

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

(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-4-ium-8-ol (PubChem CID 140800562) has the molecular formula C22H30NO4S+ and a molecular weight of 404.55 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-4-ium-8-ol.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-4-ium-8-ol
PubChem CID140800562
Molecular FormulaC22H30NO4S+
Molecular Weight404.55 g/mol
Exact Mass404.19
IUPAC Name(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-4-ium-8-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)[NH2+]1
InChIInChI=1S/C22H29NO4S/c1-4-6-12-22(5-2)15-28(25,26)20-14-18(24)19(27-3)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/p+1/t21-,22-/m1/s1
InChIKeyNLCSQMQPMRVENI-FGZHOGPDSA-O
XLogP3.18
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.18
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-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-4-ium-8-ol?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-4-ium-8-ol (CID 140800562) is (3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-4-ium-8-ol.
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-4-ium-8-ol?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-4-ium-8-ol is CCCC[C@]1(CC)CS(=O)(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)[NH2+]1.
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-4-ium-8-ol?
The InChIKey is NLCSQMQPMRVENI-FGZHOGPDSA-O. The full InChI is InChI=1S/C22H29NO4S/c1-4-6-12-22(5-2)15-28(25,26)20-14-18(24)19(27-3)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/p+1/t21-,22-/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-4-ium-8-ol?
(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-4-ium-8-ol has a molecular weight of 404.55 g/mol, XLogP of 3.18, 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-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-4-ium-8-ol is sourced from PubChem (CID 140800562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).