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

C24H32O5S — CID 118048858

IUPAC(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c2ccccc2)C1O
InChIInChI=1S/C24H32O5S/c1-5-7-13-24(6-2)16-30(26,27)21-15-20(29-4)19(28-3)14-18(21)22(23(24)25)17-11-9-8-10-12-17/h8-12,14-15,22-23,25H,5-7,13,16H2,1-4H3/t22-,23?,24+/m1/s1
InChIKeyBCJGGOJNYTYRFM-BGTNVORWSA-N
MW432.58 g/mol
LogP4.57
Rot. Bonds7

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

(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 118048858) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID118048858
Molecular FormulaC24H32O5S
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC Name(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c2ccccc2)C1O
InChIInChI=1S/C24H32O5S/c1-5-7-13-24(6-2)16-30(26,27)21-15-20(29-4)19(28-3)14-18(21)22(23(24)25)17-11-9-8-10-12-17/h8-12,14-15,22-23,25H,5-7,13,16H2,1-4H3/t22-,23?,24+/m1/s1
InChIKeyBCJGGOJNYTYRFM-BGTNVORWSA-N
XLogP4.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20728430
(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
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol
CID 54358531
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
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54200974
(4S,5S)-3,3-dibutyl-8-[2-[2-[2-[5-[2-[2-[2-[[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethylamino]pentylamino]ethoxy]ethoxy]ethoxy]-7-(dimethylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59914304
3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22678832
[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
(5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59883888
(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54063255
(3R,4S,5S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59953691
(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrosophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 89130450

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 118048858) is (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCC[C@@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c2ccccc2)C1O.
What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is BCJGGOJNYTYRFM-BGTNVORWSA-N. The full InChI is InChI=1S/C24H32O5S/c1-5-7-13-24(6-2)16-30(26,27)21-15-20(29-4)19(28-3)14-18(21)22(23(24)25)17-11-9-8-10-12-17/h8-12,14-15,22-23,25H,5-7,13,16H2,1-4H3/t22-,23?,24+/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 432.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 118048858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).