methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate

C35H32N4O2S — CID 139091085

IUPACmethyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCOC(=O)C1=C(CC(C)C)S/C(=N\c2ccccc2)[C@@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C35H32N4O2S/c1-25(2)24-30-31(33(40)41-3)35(34(42-30)36-27-18-10-5-11-19-27)38(28-20-12-6-13-21-28)32(26-16-8-4-9-17-26)37-39(35)29-22-14-7-15-23-29/h4-23,25H,24H2,1-3H3/b36-34-/t35-/m0/s1
InChIKeyGOMDRFCJXLKEEE-MIAPTQIMSA-N
MW572.73 g/mol
LogP8.02
Rot. Bonds7

About methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate

methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate (PubChem CID 139091085) has the molecular formula C35H32N4O2S and a molecular weight of 572.73 g/mol. Its IUPAC name is methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate
PubChem CID139091085
Molecular FormulaC35H32N4O2S
Molecular Weight572.73 g/mol
Exact Mass572.22
IUPAC Namemethyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCOC(=O)C1=C(CC(C)C)S/C(=N\c2ccccc2)[C@@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C35H32N4O2S/c1-25(2)24-30-31(33(40)41-3)35(34(42-30)36-27-18-10-5-11-19-27)38(28-20-12-6-13-21-28)32(26-16-8-4-9-17-26)37-39(35)29-22-14-7-15-23-29/h4-23,25H,24H2,1-3H3/b36-34-/t35-/m0/s1
InChIKeyGOMDRFCJXLKEEE-MIAPTQIMSA-N
XLogP8.02
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The IUPAC name of methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate (CID 139091085) is methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate.
What is the SMILES notation for methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The canonical SMILES for methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate is COC(=O)C1=C(CC(C)C)S/C(=N\c2ccccc2)[C@@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.
What is the InChIKey of methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The InChIKey is GOMDRFCJXLKEEE-MIAPTQIMSA-N. The full InChI is InChI=1S/C35H32N4O2S/c1-25(2)24-30-31(33(40)41-3)35(34(42-30)36-27-18-10-5-11-19-27)38(28-20-12-6-13-21-28)32(26-16-8-4-9-17-26)37-39(35)29-22-14-7-15-23-29/h4-23,25H,24H2,1-3H3/b36-34-/t35-/m0/s1.
What are the key properties of methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate has a molecular weight of 572.73 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-8-(2-methylpropyl)-1,3,4-triphenyl-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate is sourced from PubChem (CID 139091085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).