ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate

C21H26N4O6S — CID 4788912

IUPACethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2sc(C(C)C)cc2C(=O)OCC)c1=O
InChIInChI=1S/C21H26N4O6S/c1-6-9-23-19(28)24(10-7-2)21(30)25(20(23)29)12-16(26)22-17-14(18(27)31-8-3)11-15(32-17)13(4)5/h6-7,11,13H,1-2,8-10,12H2,3-5H3,(H,22,26)
InChIKeyKPGJSOJMFSUTBB-UHFFFAOYSA-N
MW462.53 g/mol
LogP1.54
Rot. Bonds10

About ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 4788912) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID4788912
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Nameethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2sc(C(C)C)cc2C(=O)OCC)c1=O
InChIInChI=1S/C21H26N4O6S/c1-6-9-23-19(28)24(10-7-2)21(30)25(20(23)29)12-16(26)22-17-14(18(27)31-8-3)11-15(32-17)13(4)5/h6-7,11,13H,1-2,8-10,12H2,3-5H3,(H,22,26)
InChIKeyKPGJSOJMFSUTBB-UHFFFAOYSA-N
XLogP1.54
TPSA121.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 25494351
5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
CID 5002103
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
methyl 1-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8741646
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772591
ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7698554
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
ethyl 2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 9050241
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 92756718
ethyl 2-[[2-[2-(2-oxo-1-pyridinyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8986965
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
ethyl 2-[[2-(4-carbamoylphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7893415

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 4788912) is ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2sc(C(C)C)cc2C(=O)OCC)c1=O.
What is the InChIKey of ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is KPGJSOJMFSUTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-6-9-23-19(28)24(10-7-2)21(30)25(20(23)29)12-16(26)22-17-14(18(27)31-8-3)11-15(32-17)13(4)5/h6-7,11,13H,1-2,8-10,12H2,3-5H3,(H,22,26).
What are the key properties of ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 1.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4788912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).