ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate

C26H26N2O2S — CID 146168573

IUPACethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccccc2)N=S(C)(=Nc2ccccc2)c2ccccc21
InChIInChI=1S/C26H26N2O2S/c1-3-30-26(29)25-22-16-10-11-17-24(22)31(2,27-21-14-8-5-9-15-21)28-23(25)19-18-20-12-6-4-7-13-20/h4-17H,3,18-19H2,1-2H3
InChIKeyNUOYGUPNDDYHIQ-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.45
Rot. Bonds6

About ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate

ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate (PubChem CID 146168573) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate
PubChem CID146168573
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Nameethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccccc2)N=S(C)(=Nc2ccccc2)c2ccccc21
InChIInChI=1S/C26H26N2O2S/c1-3-30-26(29)25-22-16-10-11-17-24(22)31(2,27-21-14-8-5-9-15-21)28-23(25)19-18-20-12-6-4-7-13-20/h4-17H,3,18-19H2,1-2H3
InChIKeyNUOYGUPNDDYHIQ-UHFFFAOYSA-N
XLogP6.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate (CID 146168573) is ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate is CCOC(=O)C1=C(CCc2ccccc2)N=S(C)(=Nc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate?
The InChIKey is NUOYGUPNDDYHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-3-30-26(29)25-22-16-10-11-17-24(22)31(2,27-21-14-8-5-9-15-21)28-23(25)19-18-20-12-6-4-7-13-20/h4-17H,3,18-19H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate?
ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate has a molecular weight of 430.57 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(2-phenylethyl)-2-phenylimino-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate is sourced from PubChem (CID 146168573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).