3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol

C23H30O3S2 — CID 175400815

IUPAC3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol
SMILESCCCCC1(CC)CC(c2ccccc2)c2cc(SC)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C23H30O3S2/c1-4-6-12-23(5-2)15-19(17-10-8-7-9-11-17)18-13-21(27-3)20(24)14-22(18)28(25,26)16-23/h7-11,13-14,19,24H,4-6,12,15-16H2,1-3H3
InChIKeyWRCXSSMSUOXFQX-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.01
Rot. Bonds6

About 3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol

3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol (PubChem CID 175400815) has the molecular formula C23H30O3S2 and a molecular weight of 418.62 g/mol. Its IUPAC name is 3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol.

Molecular Properties

Compound Name3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol
PubChem CID175400815
Molecular FormulaC23H30O3S2
Molecular Weight418.62 g/mol
Exact Mass418.16
IUPAC Name3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol
SMILESCCCCC1(CC)CC(c2ccccc2)c2cc(SC)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C23H30O3S2/c1-4-6-12-23(5-2)15-19(17-10-8-7-9-11-17)18-13-21(27-3)20(24)14-22(18)28(25,26)16-23/h7-11,13-14,19,24H,4-6,12,15-16H2,1-3H3
InChIKeyWRCXSSMSUOXFQX-UHFFFAOYSA-N
XLogP6.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
CID 18741368
(3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine
CID 143885354
(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 10479011
(3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 154618625
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
CID 170541304
(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
7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 22393125
3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 146268746
(3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
CID 129037804
(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 175352317
ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate
CID 170940821
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol
CID 58529144

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol?
The IUPAC name of 3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol (CID 175400815) is 3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol.
What is the SMILES notation for 3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol?
The canonical SMILES for 3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol is CCCCC1(CC)CC(c2ccccc2)c2cc(SC)c(O)cc2S(=O)(=O)C1.
What is the InChIKey of 3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol?
The InChIKey is WRCXSSMSUOXFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3S2/c1-4-6-12-23(5-2)15-19(17-10-8-7-9-11-17)18-13-21(27-3)20(24)14-22(18)28(25,26)16-23/h7-11,13-14,19,24H,4-6,12,15-16H2,1-3H3.
What are the key properties of 3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol?
3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol has a molecular weight of 418.62 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol is sourced from PubChem (CID 175400815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).