ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C23H26N4O4S2 — CID 16832563

IUPACethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nc(=O)n3cc(C)ccc3n2)sc2c1CCCCC2
InChIInChI=1S/C23H26N4O4S2/c1-4-31-21(29)18-15-8-6-5-7-9-16(15)33-20(18)25-19(28)14(3)32-22-24-17-11-10-13(2)12-27(17)23(30)26-22/h10-12,14H,4-9H2,1-3H3,(H,25,28)
InChIKeyCKUUUDQLGCZVIQ-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.02
Rot. Bonds6

About ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 16832563) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID16832563
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Nameethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nc(=O)n3cc(C)ccc3n2)sc2c1CCCCC2
InChIInChI=1S/C23H26N4O4S2/c1-4-31-21(29)18-15-8-6-5-7-9-16(15)33-20(18)25-19(28)14(3)32-22-24-17-11-10-13(2)12-27(17)23(30)26-22/h10-12,14H,4-9H2,1-3H3,(H,25,28)
InChIKeyCKUUUDQLGCZVIQ-UHFFFAOYSA-N
XLogP4.02
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 18573494
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41072504
ethyl 2-[[(2R)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2114162
ethyl 2-[[(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136865695
ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136865694
ethyl 2-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42970037
ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41060609
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7157580
diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
CID 92509631
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
ethyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17271537
ethyl 2-[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4060084

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 16832563) is ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nc(=O)n3cc(C)ccc3n2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is CKUUUDQLGCZVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-4-31-21(29)18-15-8-6-5-7-9-16(15)33-20(18)25-19(28)14(3)32-22-24-17-11-10-13(2)12-27(17)23(30)26-22/h10-12,14H,4-9H2,1-3H3,(H,25,28).
What are the key properties of ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 16832563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).