ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate

C30H36N4O2S — CID 149086103

IUPACethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate
SMILESC/C=S(\c1ccccc1)N(C)Cc1cc(C(CC(=O)OCC)c2ccc3c(nnn3C)c2C)ccc1C
InChIInChI=1S/C30H36N4O2S/c1-7-36-29(35)19-27(26-16-17-28-30(22(26)4)31-32-34(28)6)23-15-14-21(3)24(18-23)20-33(5)37(8-2)25-12-10-9-11-13-25/h8-18,27H,7,19-20H2,1-6H3
InChIKeyQRGZCKGBFLHAQU-UHFFFAOYSA-N
MW516.71 g/mol
LogP6.17
Rot. Bonds9

About ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate

ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate (PubChem CID 149086103) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate
PubChem CID149086103
Molecular FormulaC30H36N4O2S
Molecular Weight516.71 g/mol
Exact Mass516.26
IUPAC Nameethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate
SMILESC/C=S(\c1ccccc1)N(C)Cc1cc(C(CC(=O)OCC)c2ccc3c(nnn3C)c2C)ccc1C
InChIInChI=1S/C30H36N4O2S/c1-7-36-29(35)19-27(26-16-17-28-30(22(26)4)31-32-34(28)6)23-15-14-21(3)24(18-23)20-33(5)37(8-2)25-12-10-9-11-13-25/h8-18,27H,7,19-20H2,1-6H3
InChIKeyQRGZCKGBFLHAQU-UHFFFAOYSA-N
XLogP6.17
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 118170700
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(1-methoxy-2-methylpropan-2-yl)oxymethyl-methylamino]methyl]-4-methylphenyl]propanoate
CID 135163306
ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653359
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
CID 135123451
3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 118170425
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate
CID 162366697
ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 138592434
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate
CID 175548444
ethyl 3-[7-(chloromethyl)-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261419

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate (CID 149086103) is ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate is C/C=S(\c1ccccc1)N(C)Cc1cc(C(CC(=O)OCC)c2ccc3c(nnn3C)c2C)ccc1C.
What is the InChIKey of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate?
The InChIKey is QRGZCKGBFLHAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2S/c1-7-36-29(35)19-27(26-16-17-28-30(22(26)4)31-32-34(28)6)23-15-14-21(3)24(18-23)20-33(5)37(8-2)25-12-10-9-11-13-25/h8-18,27H,7,19-20H2,1-6H3.
What are the key properties of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate?
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate has a molecular weight of 516.71 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 149086103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).