[(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate

C26H27NO4S2 — CID 24895766

IUPAC[(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate
SMILESCOc1ccccc1SC[C@H](CN[C@@H]1COc2ccccc2SC1)OC(=O)c1ccccc1
InChIInChI=1S/C26H27NO4S2/c1-29-22-11-5-7-13-24(22)33-18-21(31-26(28)19-9-3-2-4-10-19)15-27-20-16-30-23-12-6-8-14-25(23)32-17-20/h2-14,20-21,27H,15-18H2,1H3/t20-,21+/m1/s1
InChIKeyFTKQUYJTJLSNKZ-RTWAWAEBSA-N
MW481.64 g/mol
LogP5.16
Rot. Bonds9

About [(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate

[(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate (PubChem CID 24895766) has the molecular formula C26H27NO4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate
PubChem CID24895766
Molecular FormulaC26H27NO4S2
Molecular Weight481.64 g/mol
Exact Mass481.14
IUPAC Name[(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate
SMILESCOc1ccccc1SC[C@H](CN[C@@H]1COc2ccccc2SC1)OC(=O)c1ccccc1
InChIInChI=1S/C26H27NO4S2/c1-29-22-11-5-7-13-24(22)33-18-21(31-26(28)19-9-3-2-4-10-19)15-27-20-16-30-23-12-6-8-14-25(23)32-17-20/h2-14,20-21,27H,15-18H2,1H3/t20-,21+/m1/s1
InChIKeyFTKQUYJTJLSNKZ-RTWAWAEBSA-N
XLogP5.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
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
(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055306
N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055364
3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid
CID 154802130
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
2-amino-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-phenylacetamide
CID 119319309
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate?
The IUPAC name of [(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate (CID 24895766) is [(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate is COc1ccccc1SC[C@H](CN[C@@H]1COc2ccccc2SC1)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate?
The InChIKey is FTKQUYJTJLSNKZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H27NO4S2/c1-29-22-11-5-7-13-24(22)33-18-21(31-26(28)19-9-3-2-4-10-19)15-27-20-16-30-23-12-6-8-14-25(23)32-17-20/h2-14,20-21,27H,15-18H2,1H3/t20-,21+/m1/s1.
What are the key properties of [(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate?
[(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate has a molecular weight of 481.64 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate is sourced from PubChem (CID 24895766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).