methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate

C24H30O5S — CID 59890401

IUPACmethyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccc(C(=O)OC)cc2)[C@H]1O
InChIInChI=1S/C24H30O5S/c1-4-6-15-24(5-2)16-30(27,28)20-10-8-7-9-19(20)21(22(24)25)17-11-13-18(14-12-17)23(26)29-3/h7-14,21-22,25H,4-6,15-16H2,1-3H3/t21-,22-,24-/m1/s1
InChIKeyHEFYXCQZCXHATP-CQOQZXRMSA-N
MW430.57 g/mol
LogP4.34
Rot. Bonds6

About methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate

methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate (PubChem CID 59890401) has the molecular formula C24H30O5S and a molecular weight of 430.57 g/mol. Its IUPAC name is methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate
PubChem CID59890401
Molecular FormulaC24H30O5S
Molecular Weight430.57 g/mol
Exact Mass430.18
IUPAC Namemethyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccc(C(=O)OC)cc2)[C@H]1O
InChIInChI=1S/C24H30O5S/c1-4-6-15-24(5-2)16-30(27,28)20-10-8-7-9-19(20)21(22(24)25)17-11-13-18(14-12-17)23(26)29-3/h7-14,21-22,25H,4-6,15-16H2,1-3H3/t21-,22-,24-/m1/s1
InChIKeyHEFYXCQZCXHATP-CQOQZXRMSA-N
XLogP4.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate with MolForge

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Related Compounds

(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54200974
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol
CID 54358531
3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22678832
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54027708
3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22325238
3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20728430
[4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium
CID 59890351
(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59890356
(4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59890358
(5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59883888
N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide
CID 144840214
N-[3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 59912185

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate?
The IUPAC name of methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate (CID 59890401) is methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate is CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccc(C(=O)OC)cc2)[C@H]1O.
What is the InChIKey of methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate?
The InChIKey is HEFYXCQZCXHATP-CQOQZXRMSA-N. The full InChI is InChI=1S/C24H30O5S/c1-4-6-15-24(5-2)16-30(27,28)20-10-8-7-9-19(20)21(22(24)25)17-11-13-18(14-12-17)23(26)29-3/h7-14,21-22,25H,4-6,15-16H2,1-3H3/t21-,22-,24-/m1/s1.
What are the key properties of methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate?
methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate has a molecular weight of 430.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate is sourced from PubChem (CID 59890401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).