1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol

C19H23NO3S2 — CID 10199617

IUPAC1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccccc1SCC(O)CNC1COc2ccccc2SC1
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
InChIKeyIMHOUWDBJOYBHV-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.29
Rot. Bonds7

About 1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol

1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol (PubChem CID 10199617) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol
PubChem CID10199617
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccccc1SCC(O)CNC1COc2ccccc2SC1
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
InChIKeyIMHOUWDBJOYBHV-UHFFFAOYSA-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

Analyze 1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol with MolForge

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Related Compounds

Tiprenolol
CID 38353
1-Butanamine, N-methyl-4-(2-(phenylthio)phenoxy)-, hydrochloride
CID 3046511
N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine
CID 134153527
F-15845 free base
CID 11566989
Late/Na blocker F-15741
CID 21055299
F-15845
CID 72941926
1-Propanamine, N-methyl-3-(2-(phenylthio)phenoxy)-, hydrochloride
CID 3046509
Tiprenolol Hydrochloride
CID 9947997
(3R)-N-[(2S)-2-methoxy-3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 9930378
2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol
CID 21055294
2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-propan-2-ylphenol
CID 21055295
2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol
CID 21055296

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol (CID 10199617) is 1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol is COc1ccccc1SCC(O)CNC1COc2ccccc2SC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is IMHOUWDBJOYBHV-UHFFFAOYSA-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.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-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 1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 10199617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).