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

C23H23N3O3S2 — CID 4218279

IUPACethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(C)c2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIInChI=1S/C23H23N3O3S2/c1-5-29-22(28)21-24-26(19-13-9-10-15(2)14-19)23(31-21)25(18-11-7-6-8-12-18)16(3)20(30-23)17(4)27/h6-14H,5H2,1-4H3
InChIKeySCHDCVVSSGLVQE-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.11
Rot. Bonds5

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

ethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate (PubChem CID 4218279) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is ethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
PubChem CID4218279
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Nameethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(C)c2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIInChI=1S/C23H23N3O3S2/c1-5-29-22(28)21-24-26(19-13-9-10-15(2)14-19)23(31-21)25(18-11-7-6-8-12-18)16(3)20(30-23)17(4)27/h6-14H,5H2,1-4H3
InChIKeySCHDCVVSSGLVQE-UHFFFAOYSA-N
XLogP5.11
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
The IUPAC name of ethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate (CID 4218279) is ethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate.
What is the SMILES notation for ethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
The canonical SMILES for ethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate is CCOC(=O)C1=NN(c2cccc(C)c2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1.
What is the InChIKey of ethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
The InChIKey is SCHDCVVSSGLVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-5-29-22(28)21-24-26(19-13-9-10-15(2)14-19)23(31-21)25(18-11-7-6-8-12-18)16(3)20(30-23)17(4)27/h6-14H,5H2,1-4H3.
What are the key properties of ethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
ethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetyl-8-methyl-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate is sourced from PubChem (CID 4218279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).