methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate

C22H21N3O3S2 — CID 2956245

IUPACmethyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIInChI=1S/C22H21N3O3S2/c1-14-10-12-18(13-11-14)25-22(30-20(23-25)21(27)28-4)24(17-8-6-5-7-9-17)15(2)19(29-22)16(3)26/h5-13H,1-4H3
InChIKeyYNXPAVVCWZHXFW-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.72
Rot. Bonds4

About methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate

methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate (PubChem CID 2956245) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
PubChem CID2956245
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Namemethyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIInChI=1S/C22H21N3O3S2/c1-14-10-12-18(13-11-14)25-22(30-20(23-25)21(27)28-4)24(17-8-6-5-7-9-17)15(2)19(29-22)16(3)26/h5-13H,1-4H3
InChIKeyYNXPAVVCWZHXFW-UHFFFAOYSA-N
XLogP4.72
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
The IUPAC name of methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate (CID 2956245) is methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate.
What is the SMILES notation for methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
The canonical SMILES for methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate is COC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1.
What is the InChIKey of methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
The InChIKey is YNXPAVVCWZHXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-14-10-12-18(13-11-14)25-22(30-20(23-25)21(27)28-4)24(17-8-6-5-7-9-17)15(2)19(29-22)16(3)26/h5-13H,1-4H3.
What are the key properties of methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetyl-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate is sourced from PubChem (CID 2956245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).