methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H42N2O3S — CID 163719569

IUPACmethyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC/C=S(/C)Nc1c(C)c(C(OC(C)(C)C)C(=O)OC)c(-c2ccccc2N)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C32H42N2O3S/c1-11-38(10)34-29-22(5)28(30(31(35)36-9)37-32(6,7)8)27(24-14-12-13-15-25(24)33)21(4)26(29)23-17-16-19(2)20(3)18-23/h11-18,30,34H,33H2,1-10H3
InChIKeyKQIOOTSZYKALCY-UHFFFAOYSA-N
MW534.77 g/mol
LogP7.91
Rot. Bonds7

About methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 163719569) has the molecular formula C32H42N2O3S and a molecular weight of 534.77 g/mol. Its IUPAC name is methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID163719569
Molecular FormulaC32H42N2O3S
Molecular Weight534.77 g/mol
Exact Mass534.29
IUPAC Namemethyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC/C=S(/C)Nc1c(C)c(C(OC(C)(C)C)C(=O)OC)c(-c2ccccc2N)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C32H42N2O3S/c1-11-38(10)34-29-22(5)28(30(31(35)36-9)37-32(6,7)8)27(24-14-12-13-15-25(24)33)21(4)26(29)23-17-16-19(2)20(3)18-23/h11-18,30,34H,33H2,1-10H3
InChIKeyKQIOOTSZYKALCY-UHFFFAOYSA-N
XLogP7.91
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 163719569) is methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is C/C=S(/C)Nc1c(C)c(C(OC(C)(C)C)C(=O)OC)c(-c2ccccc2N)c(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is KQIOOTSZYKALCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O3S/c1-11-38(10)34-29-22(5)28(30(31(35)36-9)37-32(6,7)8)27(24-14-12-13-15-25(24)33)21(4)26(29)23-17-16-19(2)20(3)18-23/h11-18,30,34H,33H2,1-10H3.
What are the key properties of methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 534.77 g/mol, XLogP of 7.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 163719569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).