ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H27N3O5S — CID 2291142

IUPACethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(CC)C3=O)c2C)sc2c1CCCC2
InChIInChI=1S/C24H27N3O5S/c1-5-26-21(29)17(20(28)25-24(26)31)12-15-11-13(3)27(14(15)4)22-19(23(30)32-6-2)16-9-7-8-10-18(16)33-22/h11-12H,5-10H2,1-4H3,(H,25,28,31)/b17-12-
InChIKeyOJJIAZHICCLGSO-ATVHPVEESA-N
MW469.56 g/mol
LogP3.69
Rot. Bonds5

About ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2291142) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2291142
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Nameethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(CC)C3=O)c2C)sc2c1CCCC2
InChIInChI=1S/C24H27N3O5S/c1-5-26-21(29)17(20(28)25-24(26)31)12-15-11-13(3)27(14(15)4)22-19(23(30)32-6-2)16-9-7-8-10-18(16)33-22/h11-12H,5-10H2,1-4H3,(H,25,28,31)/b17-12-
InChIKeyOJJIAZHICCLGSO-ATVHPVEESA-N
XLogP3.69
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2291142) is ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(CC)C3=O)c2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OJJIAZHICCLGSO-ATVHPVEESA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-5-26-21(29)17(20(28)25-24(26)31)12-15-11-13(3)27(14(15)4)22-19(23(30)32-6-2)16-9-7-8-10-18(16)33-22/h11-12H,5-10H2,1-4H3,(H,25,28,31)/b17-12-.
What are the key properties of ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(Z)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2291142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).