ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C20H19N5O3S3 — CID 71904889

IUPACethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2N=C(c3cccs3)CC2c2cccs2)nc1N
InChIInChI=1S/C20H19N5O3S3/c1-2-28-19(27)12-10-22-20(23-18(12)21)31-11-17(26)25-14(16-6-4-8-30-16)9-13(24-25)15-5-3-7-29-15/h3-8,10,14H,2,9,11H2,1H3,(H2,21,22,23)
InChIKeyCZSIXCGYSJXAAT-UHFFFAOYSA-N
MW473.61 g/mol
LogP3.83
Rot. Bonds7

About ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 71904889) has the molecular formula C20H19N5O3S3 and a molecular weight of 473.61 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID71904889
Molecular FormulaC20H19N5O3S3
Molecular Weight473.61 g/mol
Exact Mass473.07
IUPAC Nameethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2N=C(c3cccs3)CC2c2cccs2)nc1N
InChIInChI=1S/C20H19N5O3S3/c1-2-28-19(27)12-10-22-20(23-18(12)21)31-11-17(26)25-14(16-6-4-8-30-16)9-13(24-25)15-5-3-7-29-15/h3-8,10,14H,2,9,11H2,1H3,(H2,21,22,23)
InChIKeyCZSIXCGYSJXAAT-UHFFFAOYSA-N
XLogP3.83
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxyphenyl)sulfanylethanone
CID 55837279
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 8901805
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41138354
N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 41099323
4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135925526
4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 40719505
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40891607
ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 115279921
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 16516076

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 71904889) is ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N2N=C(c3cccs3)CC2c2cccs2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is CZSIXCGYSJXAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S3/c1-2-28-19(27)12-10-22-20(23-18(12)21)31-11-17(26)25-14(16-6-4-8-30-16)9-13(24-25)15-5-3-7-29-15/h3-8,10,14H,2,9,11H2,1H3,(H2,21,22,23).
What are the key properties of ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 71904889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).