(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C22H27IO3S — CID 54200974

IUPAC(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(I)cc2)[C@@H]1O
InChIInChI=1S/C22H27IO3S/c1-3-5-14-22(4-2)15-27(25,26)19-9-7-6-8-18(19)20(21(22)24)16-10-12-17(23)13-11-16/h6-13,20-21,24H,3-5,14-15H2,1-2H3/t20-,21-,22+/m0/s1
InChIKeyPPFBHLNIPFHQGD-FDFHNCONSA-N
MW498.43 g/mol
LogP5.16
Rot. Bonds5

About (3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 54200974) has the molecular formula C22H27IO3S and a molecular weight of 498.43 g/mol. Its IUPAC name is (3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID54200974
Molecular FormulaC22H27IO3S
Molecular Weight498.43 g/mol
Exact Mass498.07
IUPAC Name(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(I)cc2)[C@@H]1O
InChIInChI=1S/C22H27IO3S/c1-3-5-14-22(4-2)15-27(25,26)19-9-7-6-8-18(19)20(21(22)24)16-10-12-17(23)13-11-16/h6-13,20-21,24H,3-5,14-15H2,1-2H3/t20-,21-,22+/m0/s1
InChIKeyPPFBHLNIPFHQGD-FDFHNCONSA-N
XLogP5.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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
3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22678832
(3S,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;(3S,4R,5R)-3-butyl-3-ethyl-5-(4-iodophenyl)-4-methyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
CID 91357174
(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-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22325238
(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 118048858
(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
[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
3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20728430
(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)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 11712315
(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 (3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 54200974) is (3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(I)cc2)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is PPFBHLNIPFHQGD-FDFHNCONSA-N. The full InChI is InChI=1S/C22H27IO3S/c1-3-5-14-22(4-2)15-27(25,26)19-9-7-6-8-18(19)20(21(22)24)16-10-12-17(23)13-11-16/h6-13,20-21,24H,3-5,14-15H2,1-2H3/t20-,21-,22+/m0/s1.
What are the key properties of (3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 498.43 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 54200974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).