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

C19H23NO3S2 — CID 21055350

IUPAC(2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccccc1SC[C@H](O)CN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C19H23NO3S2/c1-22-16-6-2-4-8-18(16)25-13-15(21)10-20-14-11-23-17-7-3-5-9-19(17)24-12-14/h2-9,14-15,20-21H,10-13H2,1H3/t14-,15-/m1/s1
InChIKeyIMHOUWDBJOYBHV-HUUCEWRRSA-N
MW377.53 g/mol
LogP3.29
Rot. Bonds7

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

(2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol (PubChem CID 21055350) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
PubChem CID21055350
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name(2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccccc1SC[C@H](O)CN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C19H23NO3S2/c1-22-16-6-2-4-8-18(16)25-13-15(21)10-20-14-11-23-17-7-3-5-9-19(17)24-12-14/h2-9,14-15,20-21H,10-13H2,1H3/t14-,15-/m1/s1
InChIKeyIMHOUWDBJOYBHV-HUUCEWRRSA-N
XLogP3.29
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of (2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol (CID 21055350) is (2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for (2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for (2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol is COc1ccccc1SC[C@H](O)CN[C@@H]1COc2ccccc2SC1.
What is the InChIKey of (2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is IMHOUWDBJOYBHV-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-22-16-6-2-4-8-18(16)25-13-15(21)10-20-14-11-23-17-7-3-5-9-19(17)24-12-14/h2-9,14-15,20-21H,10-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of (2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
(2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 377.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 21055350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).