2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

C22H20ClN3O4S2 — CID 3823660

IUPAC2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1
InChIInChI=1S/C22H20ClN3O4S2/c1-4-30-21(28)19-24-26(17-12-10-15(23)11-13-17)22(32-19)25(16-8-6-5-7-9-16)14(2)18(31-22)20(27)29-3/h5-13H,4H2,1-3H3
InChIKeyCGMOCUIQRWLRCT-UHFFFAOYSA-N
MW490.01 g/mol
LogP5.04
Rot. Bonds5

About 2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (PubChem CID 3823660) has the molecular formula C22H20ClN3O4S2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
PubChem CID3823660
Molecular FormulaC22H20ClN3O4S2
Molecular Weight490.01 g/mol
Exact Mass489.06
IUPAC Name2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1
InChIInChI=1S/C22H20ClN3O4S2/c1-4-30-21(28)19-24-26(17-12-10-15(23)11-13-17)22(32-19)25(16-8-6-5-7-9-16)14(2)18(31-22)20(27)29-3/h5-13H,4H2,1-3H3
InChIKeyCGMOCUIQRWLRCT-UHFFFAOYSA-N
XLogP5.04
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.01
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The IUPAC name of 2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (CID 3823660) is 2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The canonical SMILES for 2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1.
What is the InChIKey of 2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The InChIKey is CGMOCUIQRWLRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S2/c1-4-30-21(28)19-24-26(17-12-10-15(23)11-13-17)22(32-19)25(16-8-6-5-7-9-16)14(2)18(31-22)20(27)29-3/h5-13H,4H2,1-3H3.
What are the key properties of 2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate has a molecular weight of 490.01 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is sourced from PubChem (CID 3823660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).