dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

C16H16BrN3O4S2 — CID 23605126

IUPACdimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
SMILESCOC(=O)C1=NN(c2ccc(Br)cc2)C2(S1)SC(C(=O)OC)=C(C)N2C
InChIInChI=1S/C16H16BrN3O4S2/c1-9-12(14(21)23-3)25-16(19(9)2)20(11-7-5-10(17)6-8-11)18-13(26-16)15(22)24-4/h5-8H,1-4H3
InChIKeyBLBGLJWIMWPSNM-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.18
Rot. Bonds3

About dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (PubChem CID 23605126) has the molecular formula C16H16BrN3O4S2 and a molecular weight of 458.36 g/mol. Its IUPAC name is dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
PubChem CID23605126
Molecular FormulaC16H16BrN3O4S2
Molecular Weight458.36 g/mol
Exact Mass456.98
IUPAC Namedimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
SMILESCOC(=O)C1=NN(c2ccc(Br)cc2)C2(S1)SC(C(=O)OC)=C(C)N2C
InChIInChI=1S/C16H16BrN3O4S2/c1-9-12(14(21)23-3)25-16(19(9)2)20(11-7-5-10(17)6-8-11)18-13(26-16)15(22)24-4/h5-8H,1-4H3
InChIKeyBLBGLJWIMWPSNM-UHFFFAOYSA-N
XLogP3.18
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 4-(4-bromophenyl)-8,9-dimethyl-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 dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The IUPAC name of dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (CID 23605126) is dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is COC(=O)C1=NN(c2ccc(Br)cc2)C2(S1)SC(C(=O)OC)=C(C)N2C.
What is the InChIKey of dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The InChIKey is BLBGLJWIMWPSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4S2/c1-9-12(14(21)23-3)25-16(19(9)2)20(11-7-5-10(17)6-8-11)18-13(26-16)15(22)24-4/h5-8H,1-4H3.
What are the key properties of dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate has a molecular weight of 458.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is sourced from PubChem (CID 23605126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).