ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate

C28H35N3O4S — CID 46372022

IUPACethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1c(C)cccc1CC)CC1(CCCCC1)O2
InChIInChI=1S/C28H35N3O4S/c1-4-20-11-9-10-19(3)26(20)29-27(36)31-30-23-17-28(14-7-6-8-15-28)35-24-13-12-21(16-22(23)24)34-18-25(32)33-5-2/h9-13,16H,4-8,14-15,17-18H2,1-3H3,(H2,29,31,36)/b30-23+
InChIKeyYNWJHVBVMPOBRA-JJKYIXSRSA-N
MW509.67 g/mol
LogP5.68
Rot. Bonds7

About ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate

ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate (PubChem CID 46372022) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate
PubChem CID46372022
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Nameethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1c(C)cccc1CC)CC1(CCCCC1)O2
InChIInChI=1S/C28H35N3O4S/c1-4-20-11-9-10-19(3)26(20)29-27(36)31-30-23-17-28(14-7-6-8-15-28)35-24-13-12-21(16-22(23)24)34-18-25(32)33-5-2/h9-13,16H,4-8,14-15,17-18H2,1-3H3,(H2,29,31,36)/b30-23+
InChIKeyYNWJHVBVMPOBRA-JJKYIXSRSA-N
XLogP5.68
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
The IUPAC name of ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate (CID 46372022) is ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
The canonical SMILES for ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate is CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1c(C)cccc1CC)CC1(CCCCC1)O2.
What is the InChIKey of ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
The InChIKey is YNWJHVBVMPOBRA-JJKYIXSRSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-4-20-11-9-10-19(3)26(20)29-27(36)31-30-23-17-28(14-7-6-8-15-28)35-24-13-12-21(16-22(23)24)34-18-25(32)33-5-2/h9-13,16H,4-8,14-15,17-18H2,1-3H3,(H2,29,31,36)/b30-23+.
What are the key properties of ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate?
ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate has a molecular weight of 509.67 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4E)-4-[(2-ethyl-6-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate is sourced from PubChem (CID 46372022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).