[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H18ClN5O5S — CID 24573312

IUPAC[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOc1cc(OC)nc(NC(=O)COC(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)n1
InChIInChI=1S/C21H18ClN5O5S/c1-11-14-8-15(33-19(14)27(26-11)13-6-4-5-12(22)7-13)20(29)32-10-16(28)23-21-24-17(30-2)9-18(25-21)31-3/h4-9H,10H2,1-3H3,(H,23,24,25,28)
InChIKeyFGBDEOZNVHMYIS-UHFFFAOYSA-N
MW487.93 g/mol
LogP3.65
Rot. Bonds7

About [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 24573312) has the molecular formula C21H18ClN5O5S and a molecular weight of 487.93 g/mol. Its IUPAC name is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID24573312
Molecular FormulaC21H18ClN5O5S
Molecular Weight487.93 g/mol
Exact Mass487.07
IUPAC Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOc1cc(OC)nc(NC(=O)COC(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)n1
InChIInChI=1S/C21H18ClN5O5S/c1-11-14-8-15(33-19(14)27(26-11)13-6-4-5-12(22)7-13)20(29)32-10-16(28)23-21-24-17(30-2)9-18(25-21)31-3/h4-9H,10H2,1-3H3,(H,23,24,25,28)
InChIKeyFGBDEOZNVHMYIS-UHFFFAOYSA-N
XLogP3.65
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2525175
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CID 3953992
[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23883659
[2-(3-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4802611
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
[2-(4-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4802609
1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 2363675
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 30507119
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4803717
(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3626411
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
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[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 24573312) is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is COc1cc(OC)nc(NC(=O)COC(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)n1.
What is the InChIKey of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is FGBDEOZNVHMYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O5S/c1-11-14-8-15(33-19(14)27(26-11)13-6-4-5-12(22)7-13)20(29)32-10-16(28)23-21-24-17(30-2)9-18(25-21)31-3/h4-9H,10H2,1-3H3,(H,23,24,25,28).
What are the key properties of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 487.93 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 24573312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).