1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol

C22H24N6O3S — CID 21226885

IUPAC1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CSc2nnc3n2nc2n(CC)c4ccccc4n23)cc1
InChIInChI=1S/C22H24N6O3S/c1-3-26-18-7-5-6-8-19(18)27-20-23-24-22(28(20)25-21(26)27)32-14-15(29)13-31-17-11-9-16(10-12-17)30-4-2/h5-12,15,29H,3-4,13-14H2,1-2H3
InChIKeyRTKKGYIJAJGTSA-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.28
Rot. Bonds9

About 1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol

1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol (PubChem CID 21226885) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol
PubChem CID21226885
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CSc2nnc3n2nc2n(CC)c4ccccc4n23)cc1
InChIInChI=1S/C22H24N6O3S/c1-3-26-18-7-5-6-8-19(18)27-20-23-24-22(28(20)25-21(26)27)32-14-15(29)13-31-17-11-9-16(10-12-17)30-4-2/h5-12,15,29H,3-4,13-14H2,1-2H3
InChIKeyRTKKGYIJAJGTSA-UHFFFAOYSA-N
XLogP3.28
TPSA91.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-2-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]acetamide
CID 2772861
(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352034
1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 42896230
12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
CID 21226849
1-(4-ethylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879453
1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 46629221
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879440
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183
1-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 24593277
1-(4-ethoxyphenoxy)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51223037
ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
CID 30035813
1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 51223206

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol (CID 21226885) is 1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol is CCOc1ccc(OCC(O)CSc2nnc3n2nc2n(CC)c4ccccc4n23)cc1.
What is the InChIKey of 1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol?
The InChIKey is RTKKGYIJAJGTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-3-26-18-7-5-6-8-19(18)27-20-23-24-22(28(20)25-21(26)27)32-14-15(29)13-31-17-11-9-16(10-12-17)30-4-2/h5-12,15,29H,3-4,13-14H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol?
1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol has a molecular weight of 452.54 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 21226885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).