(2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C18H18N4O3S — CID 2470775

IUPAC(2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nnnn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C18H18N4O3S/c1-3-25-16-10-4-13(5-11-16)17(24)12(2)26-18-19-20-21-22(18)14-6-8-15(23)9-7-14/h4-12,23H,3H2,1-2H3/t12-/m1/s1
InChIKeyCKZROLLXOMIEPD-GFCCVEGCSA-N
MW370.43 g/mol
LogP3.13
Rot. Bonds7

About (2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one

(2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 2470775) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is (2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID2470775
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name(2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nnnn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C18H18N4O3S/c1-3-25-16-10-4-13(5-11-16)17(24)12(2)26-18-19-20-21-22(18)14-6-8-15(23)9-7-14/h4-12,23H,3H2,1-2H3/t12-/m1/s1
InChIKeyCKZROLLXOMIEPD-GFCCVEGCSA-N
XLogP3.13
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one with MolForge

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Related Compounds

(2S)-1-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7863785
1-(4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 51140165
(2R)-1-(4-ethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 9407742
(2S)-N-(4-ethoxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462204
(2R)-N-(2-chlorophenyl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464828
(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide
CID 41312485
ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
CID 7474075
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980909
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772
N-[4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112780355
1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2732817
1-(4-hydroxy-3-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 3777004

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 2470775) is (2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one is CCOc1ccc(C(=O)[C@@H](C)Sc2nnnn2-c2ccc(O)cc2)cc1.
What is the InChIKey of (2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is CKZROLLXOMIEPD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-3-25-16-10-4-13(5-11-16)17(24)12(2)26-18-19-20-21-22(18)14-6-8-15(23)9-7-14/h4-12,23H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
(2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 370.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 2470775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).