(2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol

C18H23NO3S — CID 124872908

IUPAC(2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol
SMILESC[C@@H](NC[C@@](C)(O)c1ccsc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H23NO3S/c1-13(19-12-18(2,20)15-6-9-23-11-15)14-4-5-16-17(10-14)22-8-3-7-21-16/h4-6,9-11,13,19-20H,3,7-8,12H2,1-2H3/t13-,18-/m1/s1
InChIKeySVTLOJBXUWPQIN-FZKQIMNGSA-N
MW333.45 g/mol
LogP3.47
Rot. Bonds5

About (2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol

(2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol (PubChem CID 124872908) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol
PubChem CID124872908
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol
SMILESC[C@@H](NC[C@@](C)(O)c1ccsc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H23NO3S/c1-13(19-12-18(2,20)15-6-9-23-11-15)14-4-5-16-17(10-14)22-8-3-7-21-16/h4-6,9-11,13,19-20H,3,7-8,12H2,1-2H3/t13-,18-/m1/s1
InChIKeySVTLOJBXUWPQIN-FZKQIMNGSA-N
XLogP3.47
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol
CID 103783371
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methylbutan-2-ol
CID 65108517
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81411928
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655147
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43192108
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol
CID 103779715
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 43482049
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol
CID 65149672
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242335

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol?
The IUPAC name of (2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol (CID 124872908) is (2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol is C[C@@H](NC[C@@](C)(O)c1ccsc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol?
The InChIKey is SVTLOJBXUWPQIN-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13(19-12-18(2,20)15-6-9-23-11-15)14-4-5-16-17(10-14)22-8-3-7-21-16/h4-6,9-11,13,19-20H,3,7-8,12H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of (2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol?
(2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol has a molecular weight of 333.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol is sourced from PubChem (CID 124872908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).