1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone

C26H26N4O3S — CID 11540134

IUPAC1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone
SMILESCCCc1c(SCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H26N4O3S/c1-3-5-22-23(13-12-21(16(2)31)25(22)33)34-15-17-8-10-18(11-9-17)24(32)19-6-4-7-20(14-19)26-27-29-30-28-26/h4,6-14,24,32-33H,3,5,15H2,1-2H3,(H,27,28,29,30)
InChIKeyQADMUTRAGIPZKO-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.10
Rot. Bonds9

About 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone

1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone (PubChem CID 11540134) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone
PubChem CID11540134
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone
SMILESCCCc1c(SCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H26N4O3S/c1-3-5-22-23(13-12-21(16(2)31)25(22)33)34-15-17-8-10-18(11-9-17)24(32)19-6-4-7-20(14-19)26-27-29-30-28-26/h4,6-14,24,32-33H,3,5,15H2,1-2H3,(H,27,28,29,30)
InChIKeyQADMUTRAGIPZKO-UHFFFAOYSA-N
XLogP5.10
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone (CID 11540134) is 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone is CCCc1c(SCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone?
The InChIKey is QADMUTRAGIPZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-3-5-22-23(13-12-21(16(2)31)25(22)33)34-15-17-8-10-18(11-9-17)24(32)19-6-4-7-20(14-19)26-27-29-30-28-26/h4,6-14,24,32-33H,3,5,15H2,1-2H3,(H,27,28,29,30).
What are the key properties of 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone?
1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone has a molecular weight of 474.59 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methylsulfanyl]-3-propylphenyl]ethanone is sourced from PubChem (CID 11540134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).