2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol

C22H29NO2S2 — CID 21055295

IUPAC2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol
SMILESCC(C)c1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)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/t16-,17+/m0/s1
InChIKeyOJQVUMLXIXJDQX-DLBZAZTESA-N
MW403.61 g/mol
LogP5.39
Rot. Bonds7

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

2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol (PubChem CID 21055295) has the molecular formula C22H29NO2S2 and a molecular weight of 403.61 g/mol. Its IUPAC name is 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol
PubChem CID21055295
Molecular FormulaC22H29NO2S2
Molecular Weight403.61 g/mol
Exact Mass403.16
IUPAC Name2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol
SMILESCC(C)c1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)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/t16-,17+/m0/s1
InChIKeyOJQVUMLXIXJDQX-DLBZAZTESA-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-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol?
The IUPAC name of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol (CID 21055295) is 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol.
What is the SMILES notation for 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol?
The canonical SMILES for 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol is CC(C)c1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O.
What is the InChIKey of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol?
The InChIKey is OJQVUMLXIXJDQX-DLBZAZTESA-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/t16-,17+/m0/s1.
What are the key properties of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol?
2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-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-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol is sourced from PubChem (CID 21055295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).