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

C23H23N3O3S2 — CID 5051400

IUPACmethyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C2(SC(C(C)=O)=NN2c2ccc(C)cc2)S1
InChIInChI=1S/C23H23N3O3S2/c1-15-10-12-19(13-11-15)26-23(31-21(24-26)17(3)27)25(14-18-8-6-5-7-9-18)16(2)20(30-23)22(28)29-4/h5-13H,14H2,1-4H3
InChIKeySEVAOICAPBSYAJ-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.72
Rot. Bonds5

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

methyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate (PubChem CID 5051400) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is methyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
PubChem CID5051400
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Namemethyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C2(SC(C(C)=O)=NN2c2ccc(C)cc2)S1
InChIInChI=1S/C23H23N3O3S2/c1-15-10-12-19(13-11-15)26-23(31-21(24-26)17(3)27)25(14-18-8-6-5-7-9-18)16(2)20(30-23)22(28)29-4/h5-13H,14H2,1-4H3
InChIKeySEVAOICAPBSYAJ-UHFFFAOYSA-N
XLogP4.72
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate?
The IUPAC name of methyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate (CID 5051400) is methyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate.
What is the SMILES notation for methyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate?
The canonical SMILES for methyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C2(SC(C(C)=O)=NN2c2ccc(C)cc2)S1.
What is the InChIKey of methyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate?
The InChIKey is SEVAOICAPBSYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-15-10-12-19(13-11-15)26-23(31-21(24-26)17(3)27)25(14-18-8-6-5-7-9-18)16(2)20(30-23)22(28)29-4/h5-13H,14H2,1-4H3.
What are the key properties of methyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate?
methyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-9-benzyl-8-methyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate is sourced from PubChem (CID 5051400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).