ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C28H29N5O4S — CID 44899444

IUPACethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)n2c(-n3nc(C)cc3C)nc(-c3ccccc3)cc2=O)sc2c1CCC2
InChIInChI=1S/C28H29N5O4S/c1-5-37-27(36)24-20-12-9-13-22(20)38-26(24)30-25(35)18(4)32-23(34)15-21(19-10-7-6-8-11-19)29-28(32)33-17(3)14-16(2)31-33/h6-8,10-11,14-15,18H,5,9,12-13H2,1-4H3,(H,30,35)
InChIKeyYHTDDVMUTAJITF-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.64
Rot. Bonds7

About ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 44899444) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID44899444
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Nameethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)n2c(-n3nc(C)cc3C)nc(-c3ccccc3)cc2=O)sc2c1CCC2
InChIInChI=1S/C28H29N5O4S/c1-5-37-27(36)24-20-12-9-13-22(20)38-26(24)30-25(35)18(4)32-23(34)15-21(19-10-7-6-8-11-19)29-28(32)33-17(3)14-16(2)31-33/h6-8,10-11,14-15,18H,5,9,12-13H2,1-4H3,(H,30,35)
InChIKeyYHTDDVMUTAJITF-UHFFFAOYSA-N
XLogP4.64
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 44907222
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41017863
ethyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305771
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22586479
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6551699
[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
CID 7859136
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787603
ethyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1222106
ethyl 2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19534652
ethyl 2-[2-(4-benzoylpiperazin-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42911564
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 44899444) is ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)n2c(-n3nc(C)cc3C)nc(-c3ccccc3)cc2=O)sc2c1CCC2.
What is the InChIKey of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is YHTDDVMUTAJITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-5-37-27(36)24-20-12-9-13-22(20)38-26(24)30-25(35)18(4)32-23(34)15-21(19-10-7-6-8-11-19)29-28(32)33-17(3)14-16(2)31-33/h6-8,10-11,14-15,18H,5,9,12-13H2,1-4H3,(H,30,35).
What are the key properties of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 44899444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).