methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate

C35H32N4O2S — CID 25266818

IUPACmethyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
SMILESCOC(=O)[C@@H]1/C(=C\C(C)C)N(c2ccccc2)C(=S)[C@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C35H32N4O2S/c1-25(2)24-30-31(33(40)41-3)35(34(42)37(30)27-18-10-5-11-19-27)38(28-20-12-6-13-21-28)32(26-16-8-4-9-17-26)36-39(35)29-22-14-7-15-23-29/h4-25,31H,1-3H3/b30-24+/t31-,35+/m0/s1
InChIKeyQRTJTRZKUVPPMK-WFPUTSQXSA-N
MW572.73 g/mol
LogP7.25
Rot. Bonds6

About methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate

methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate (PubChem CID 25266818) has the molecular formula C35H32N4O2S and a molecular weight of 572.73 g/mol. Its IUPAC name is methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
PubChem CID25266818
Molecular FormulaC35H32N4O2S
Molecular Weight572.73 g/mol
Exact Mass572.22
IUPAC Namemethyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
SMILESCOC(=O)[C@@H]1/C(=C\C(C)C)N(c2ccccc2)C(=S)[C@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C35H32N4O2S/c1-25(2)24-30-31(33(40)41-3)35(34(42)37(30)27-18-10-5-11-19-27)38(28-20-12-6-13-21-28)32(26-16-8-4-9-17-26)36-39(35)29-22-14-7-15-23-29/h4-25,31H,1-3H3/b30-24+/t31-,35+/m0/s1
InChIKeyQRTJTRZKUVPPMK-WFPUTSQXSA-N
XLogP7.25
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The IUPAC name of methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate (CID 25266818) is methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate.
What is the SMILES notation for methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The canonical SMILES for methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate is COC(=O)[C@@H]1/C(=C\C(C)C)N(c2ccccc2)C(=S)[C@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.
What is the InChIKey of methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The InChIKey is QRTJTRZKUVPPMK-WFPUTSQXSA-N. The full InChI is InChI=1S/C35H32N4O2S/c1-25(2)24-30-31(33(40)41-3)35(34(42)37(30)27-18-10-5-11-19-27)38(28-20-12-6-13-21-28)32(26-16-8-4-9-17-26)36-39(35)29-22-14-7-15-23-29/h4-25,31H,1-3H3/b30-24+/t31-,35+/m0/s1.
What are the key properties of methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate has a molecular weight of 572.73 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8E,9R)-8-(2-methylpropylidene)-1,3,4,7-tetraphenyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate is sourced from PubChem (CID 25266818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).