(4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide

C20H24O2S — CID 59109019

IUPAC(4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
SMILESCc1ccc([C@@H]2c3ccccc3S(=O)(=O)CC(C)(C)[C@@H]2C)cc1
InChIInChI=1S/C20H24O2S/c1-14-9-11-16(12-10-14)19-15(2)20(3,4)13-23(21,22)18-8-6-5-7-17(18)19/h5-12,15,19H,13H2,1-4H3/t15-,19-/m1/s1
InChIKeyUIOMQACPKCFFBV-DNVCBOLYSA-N
MW328.48 g/mol
LogP4.58
Rot. Bonds1

About (4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide

(4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide (PubChem CID 59109019) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is (4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide.

Molecular Properties

Compound Name(4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
PubChem CID59109019
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name(4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
SMILESCc1ccc([C@@H]2c3ccccc3S(=O)(=O)CC(C)(C)[C@@H]2C)cc1
InChIInChI=1S/C20H24O2S/c1-14-9-11-16(12-10-14)19-15(2)20(3,4)13-23(21,22)18-8-6-5-7-17(18)19/h5-12,15,19H,13H2,1-4H3/t15-,19-/m1/s1
InChIKeyUIOMQACPKCFFBV-DNVCBOLYSA-N
XLogP4.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide with MolForge

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Related Compounds

(4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59097141
(5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
CID 59097098
(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59109037
3-(4-methylphenyl)-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 25029574
3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570386
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54200974
(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
3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54263126
(5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54049674
(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 840171
(4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
CID 59097133
3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine
CID 91325967

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
The IUPAC name of (4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide (CID 59109019) is (4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide.
What is the SMILES notation for (4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
The canonical SMILES for (4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide is Cc1ccc([C@@H]2c3ccccc3S(=O)(=O)CC(C)(C)[C@@H]2C)cc1.
What is the InChIKey of (4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
The InChIKey is UIOMQACPKCFFBV-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H24O2S/c1-14-9-11-16(12-10-14)19-15(2)20(3,4)13-23(21,22)18-8-6-5-7-17(18)19/h5-12,15,19H,13H2,1-4H3/t15-,19-/m1/s1.
What are the key properties of (4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
(4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide has a molecular weight of 328.48 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide is sourced from PubChem (CID 59109019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).