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

C21H19N3O3S2 — CID 3316814

IUPACmethyl 7-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIInChI=1S/C21H19N3O3S2/c1-14-18(15(2)25)28-21(23(14)16-10-6-4-7-11-16)24(17-12-8-5-9-13-17)22-19(29-21)20(26)27-3/h4-13H,1-3H3
InChIKeyAGRJDWBLNSSGEW-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.41
Rot. Bonds4

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

methyl 7-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate (PubChem CID 3316814) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is methyl 7-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
PubChem CID3316814
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Namemethyl 7-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIInChI=1S/C21H19N3O3S2/c1-14-18(15(2)25)28-21(23(14)16-10-6-4-7-11-16)24(17-12-8-5-9-13-17)22-19(29-21)20(26)27-3/h4-13H,1-3H3
InChIKeyAGRJDWBLNSSGEW-UHFFFAOYSA-N
XLogP4.41
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 7-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
The IUPAC name of methyl 7-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate (CID 3316814) is methyl 7-acetyl-8-methyl-4,9-diphenyl-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-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
The canonical SMILES for methyl 7-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate is COC(=O)C1=NN(c2ccccc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1.
What is the InChIKey of methyl 7-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
The InChIKey is AGRJDWBLNSSGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-14-18(15(2)25)28-21(23(14)16-10-6-4-7-11-16)24(17-12-8-5-9-13-17)22-19(29-21)20(26)27-3/h4-13H,1-3H3.
What are the key properties of methyl 7-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?
methyl 7-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate has a molecular weight of 425.54 g/mol, XLogP of 4.41, 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-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate is sourced from PubChem (CID 3316814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).