3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol

C20H18N2O2S — CID 18432930

IUPAC3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1cc(-c2cc3ccccc3s2)nc2ccccc12
InChIInChI=1S/C20H18N2O2S/c23-12-14(24)11-21-17-10-18(22-16-7-3-2-6-15(16)17)20-9-13-5-1-4-8-19(13)25-20/h1-10,14,23-24H,11-12H2,(H,21,22)
InChIKeyVDKUYRFSLNXWBO-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.88
Rot. Bonds5

About 3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol

3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol (PubChem CID 18432930) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol
PubChem CID18432930
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1cc(-c2cc3ccccc3s2)nc2ccccc12
InChIInChI=1S/C20H18N2O2S/c23-12-14(24)11-21-17-10-18(22-16-7-3-2-6-15(16)17)20-9-13-5-1-4-8-19(13)25-20/h1-10,14,23-24H,11-12H2,(H,21,22)
InChIKeyVDKUYRFSLNXWBO-UHFFFAOYSA-N
XLogP3.88
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-methylphenyl)quinolin-4-yl]amino]propane-1,2-diol
CID 18433090
2-(1-benzothiophen-2-yl)-4-methylquinoline
CID 71817881
3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
1-amino-3-[[2-(3,4-dichlorophenyl)quinolin-4-yl]amino]propan-2-ol;hydrochloride
CID 18433113
3-(1-benzothiophen-3-ylamino)propane-1,2-diol
CID 115121939
3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168597036
2-(1-benzothiophen-2-yl)benzo[g]quinoline
CID 102420322
N-(2,3-dihydroxypropyl)-1-benzothiophene-2-carboxamide
CID 66176243
3-[(6-hydroxynaphthalen-1-yl)amino]propane-1,2-diol
CID 168593345
2-(1-benzothiophen-2-yl)pyridine;methanol
CID 143810360
bis(nitric acid);3-(quinolin-4-ylamino)propane-1,2-diol;hydrochloride
CID 160597532
3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol
CID 168595032

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol (CID 18432930) is 3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol is OCC(O)CNc1cc(-c2cc3ccccc3s2)nc2ccccc12.
What is the InChIKey of 3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol?
The InChIKey is VDKUYRFSLNXWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c23-12-14(24)11-21-17-10-18(22-16-7-3-2-6-15(16)17)20-9-13-5-1-4-8-19(13)25-20/h1-10,14,23-24H,11-12H2,(H,21,22).
What are the key properties of 3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol?
3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol has a molecular weight of 350.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-benzothiophen-2-yl)quinolin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 18432930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).