2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol

C22H29NO2S2 — CID 10158053

IUPAC2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol
SMILESCC(CNC1COc2ccccc2SC1)CSc1cccc(C(C)C)c1O
InChIInChI=1S/C22H29NO2S2/c1-15(2)18-7-6-10-21(22(18)24)26-13-16(3)11-23-17-12-25-19-8-4-5-9-20(19)27-14-17/h4-10,15-17,23-24H,11-14H2,1-3H3
InChIKeyOJQVUMLXIXJDQX-UHFFFAOYSA-N
MW403.61 g/mol
LogP5.39
Rot. Bonds7

About 2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol

2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol (PubChem CID 10158053) has the molecular formula C22H29NO2S2 and a molecular weight of 403.61 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol
PubChem CID10158053
Molecular FormulaC22H29NO2S2
Molecular Weight403.61 g/mol
Exact Mass403.16
IUPAC Name2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol
SMILESCC(CNC1COc2ccccc2SC1)CSc1cccc(C(C)C)c1O
InChIInChI=1S/C22H29NO2S2/c1-15(2)18-7-6-10-21(22(18)24)26-13-16(3)11-23-17-12-25-19-8-4-5-9-20(19)27-14-17/h4-10,15-17,23-24H,11-14H2,1-3H3
InChIKeyOJQVUMLXIXJDQX-UHFFFAOYSA-N
XLogP5.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol
CID 21055296
(3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055348
(2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 21055350
1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 10199617
(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055306
[(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate
CID 24895766
(Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 24895758
N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055364
(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol
CID 26385164
N-(2-methylbutyl)-3,4-dihydro-2H-chromen-3-amine
CID 115887352
(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 11788638
(4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate
CID 174422124

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol?
The IUPAC name of 2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol (CID 10158053) is 2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol.
What is the SMILES notation for 2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol?
The canonical SMILES for 2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol is CC(CNC1COc2ccccc2SC1)CSc1cccc(C(C)C)c1O.
What is the InChIKey of 2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol?
The InChIKey is OJQVUMLXIXJDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S2/c1-15(2)18-7-6-10-21(22(18)24)26-13-16(3)11-23-17-12-25-19-8-4-5-9-20(19)27-14-17/h4-10,15-17,23-24H,11-14H2,1-3H3.
What are the key properties of 2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol?
2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol has a molecular weight of 403.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol is sourced from PubChem (CID 10158053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).