(3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol

C23H30O4S — CID 9865846

IUPAC(3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
SMILESCCCC[C@@]1(CS(=O)(=O)C2=C(C=CC(=C2)OC)[C@H]([C@H]1O)C3=CC=CC=C3)CC
InChIInChI=1S/C23H30O4S/c1-4-6-14-23(5-2)16-28(25,26)20-15-18(27-3)12-13-19(20)21(22(23)24)17-10-8-7-9-11-17/h7-13,15,21-22,24H,4-6,14,16H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyJCXXJUFQEJDNJX-DNVJHFABSA-N
MW402.50 g/mol
LogP5.00
Rot. Bonds6

About (3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol

(3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol (PubChem CID 9865846) has the molecular formula C23H30O4S and a molecular weight of 402.50 g/mol. Its IUPAC name is (3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
PubChem CID9865846
Molecular FormulaC23H30O4S
Molecular Weight402.50 g/mol
Exact Mass402.19
IUPAC Name(3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
SMILESCCCC[C@@]1(CS(=O)(=O)C2=C(C=CC(=C2)OC)[C@H]([C@H]1O)C3=CC=CC=C3)CC
InChIInChI=1S/C23H30O4S/c1-4-6-14-23(5-2)16-28(25,26)20-15-18(27-3)12-13-19(20)21(22(23)24)17-10-8-7-9-11-17/h7-13,15,21-22,24H,4-6,14,16H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyJCXXJUFQEJDNJX-DNVJHFABSA-N
XLogP5.00
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity592

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol
CID 11581857
(3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11618302
(3S,4R,5R)-7-bromo-3-butyl-3-ethyl-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 20728332
(4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11582797
(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11633742
(3S,4R,5R)-3-butyl-3-ethyl-5-(3-methoxyphenyl)-1,1-dioxo-7-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11641488
1-[(4-Methoxybenzyl)sulfonyl]-2-phenyl-2-propanol
CID 3670812
3-(4-Tert-butylphenoxy)-1-benzothiophene 1,1-dioxide
CID 886909
3-(Benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol
CID 3000055
2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium
CID 11571157
6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium
CID 11686110
(3S,4R,5R)-3-butyl-8-dec-9-enoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 44403793

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol?
The IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol (CID 9865846) is (3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol.
What is the SMILES notation for (3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol?
The canonical SMILES for (3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol is CCCC[C@@]1(CS(=O)(=O)C2=C(C=CC(=C2)OC)[C@H]([C@H]1O)C3=CC=CC=C3)CC.
What is the InChIKey of (3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol?
The InChIKey is JCXXJUFQEJDNJX-DNVJHFABSA-N. The full InChI is InChI=1S/C23H30O4S/c1-4-6-14-23(5-2)16-28(25,26)20-15-18(27-3)12-13-19(20)21(22(23)24)17-10-8-7-9-11-17/h7-13,15,21-22,24H,4-6,14,16H2,1-3H3/t21-,22-,23-/m1/s1.
What are the key properties of (3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol?
(3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol has a molecular weight of 402.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol is sourced from PubChem (CID 9865846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).