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

C22H21N3O3S2 — CID 3730052

IUPACethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C2(SC(C(C)=O)=NN2c2ccccc2)S1
InChIInChI=1S/C22H21N3O3S2/c1-4-28-21(27)19-15(2)24(17-11-7-5-8-12-17)22(29-19)25(18-13-9-6-10-14-18)23-20(30-22)16(3)26/h5-14H,4H2,1-3H3
InChIKeyIZCMJEUFJOXAEO-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.80
Rot. Bonds5

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

ethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate (PubChem CID 3730052) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
PubChem CID3730052
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Nameethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C2(SC(C(C)=O)=NN2c2ccccc2)S1
InChIInChI=1S/C22H21N3O3S2/c1-4-28-21(27)19-15(2)24(17-11-7-5-8-12-17)22(29-19)25(18-13-9-6-10-14-18)23-20(30-22)16(3)26/h5-14H,4H2,1-3H3
InChIKeyIZCMJEUFJOXAEO-UHFFFAOYSA-N
XLogP4.80
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate?
The IUPAC name of ethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate (CID 3730052) is ethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate?
The canonical SMILES for ethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C2(SC(C(C)=O)=NN2c2ccccc2)S1.
What is the InChIKey of ethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate?
The InChIKey is IZCMJEUFJOXAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-4-28-21(27)19-15(2)24(17-11-7-5-8-12-17)22(29-19)25(18-13-9-6-10-14-18)23-20(30-22)16(3)26/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate?
ethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate is sourced from PubChem (CID 3730052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).