ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate

C29H32N4O4S — CID 98232144

IUPACethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)/C(=N\NC(=S)Nc1c(C)cc(C)cc1C)C[C@@](C)(c1cccnc1)O2
InChIInChI=1S/C29H32N4O4S/c1-6-35-26(34)17-36-22-9-10-25-23(14-22)24(15-29(5,37-25)21-8-7-11-30-16-21)32-33-28(38)31-27-19(3)12-18(2)13-20(27)4/h7-14,16H,6,15,17H2,1-5H3,(H2,31,33,38)/b32-24-/t29-/m0/s1
InChIKeyNUYJJRIZFXKBID-WBMCFFPJSA-N
MW532.67 g/mol
LogP5.34
Rot. Bonds7

About ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate

ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate (PubChem CID 98232144) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate
PubChem CID98232144
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC Nameethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)/C(=N\NC(=S)Nc1c(C)cc(C)cc1C)C[C@@](C)(c1cccnc1)O2
InChIInChI=1S/C29H32N4O4S/c1-6-35-26(34)17-36-22-9-10-25-23(14-22)24(15-29(5,37-25)21-8-7-11-30-16-21)32-33-28(38)31-27-19(3)12-18(2)13-20(27)4/h7-14,16H,6,15,17H2,1-5H3,(H2,31,33,38)/b32-24-/t29-/m0/s1
InChIKeyNUYJJRIZFXKBID-WBMCFFPJSA-N
XLogP5.34
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate (CID 98232144) is ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)/C(=N\NC(=S)Nc1c(C)cc(C)cc1C)C[C@@](C)(c1cccnc1)O2.
What is the InChIKey of ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate?
The InChIKey is NUYJJRIZFXKBID-WBMCFFPJSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-6-35-26(34)17-36-22-9-10-25-23(14-22)24(15-29(5,37-25)21-8-7-11-30-16-21)32-33-28(38)31-27-19(3)12-18(2)13-20(27)4/h7-14,16H,6,15,17H2,1-5H3,(H2,31,33,38)/b32-24-/t29-/m0/s1.
What are the key properties of ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate?
ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate has a molecular weight of 532.67 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate is sourced from PubChem (CID 98232144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).