ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate

C28H25N5O4S — CID 4261672

IUPACethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(C=CC(c3ccc(CC)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C28H25N5O4S/c1-3-20-14-16-21(17-15-20)23-18-19-28(31(29-23)22-10-6-5-7-11-22)32(30-26(38-28)27(34)37-4-2)24-12-8-9-13-25(24)33(35)36/h5-19H,3-4H2,1-2H3
InChIKeyASBROZSMOZBREZ-UHFFFAOYSA-N
MW527.61 g/mol
LogP5.72
Rot. Bonds7

About ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate

ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate (PubChem CID 4261672) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
PubChem CID4261672
Molecular FormulaC28H25N5O4S
Molecular Weight527.61 g/mol
Exact Mass527.16
IUPAC Nameethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(C=CC(c3ccc(CC)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C28H25N5O4S/c1-3-20-14-16-21(17-15-20)23-18-19-28(31(29-23)22-10-6-5-7-11-22)32(30-26(38-28)27(34)37-4-2)24-12-8-9-13-25(24)33(35)36/h5-19H,3-4H2,1-2H3
InChIKeyASBROZSMOZBREZ-UHFFFAOYSA-N
XLogP5.72
TPSA100.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate?
The IUPAC name of ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate (CID 4261672) is ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate.
What is the SMILES notation for ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate?
The canonical SMILES for ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate is CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(C=CC(c3ccc(CC)cc3)=NN2c2ccccc2)S1.
What is the InChIKey of ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate?
The InChIKey is ASBROZSMOZBREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-3-20-14-16-21(17-15-20)23-18-19-28(31(29-23)22-10-6-5-7-11-22)32(30-26(38-28)27(34)37-4-2)24-12-8-9-13-25(24)33(35)36/h5-19H,3-4H2,1-2H3.
What are the key properties of ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate?
ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate has a molecular weight of 527.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate is sourced from PubChem (CID 4261672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).