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

C21H18ClN5O5S — CID 2477894

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12
InChIInChI=1S/C21H18ClN5O5S/c1-10-13-8-15(33-19(13)27(24-10)12-6-4-11(22)5-7-12)20(30)32-9-14(28)16-17(23)25(2)21(31)26(3)18(16)29/h4-8H,9,23H2,1-3H3
InChIKeyMDYUQTGQTDPSGK-UHFFFAOYSA-N
MW487.93 g/mol
LogP2.07
Rot. Bonds5

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2477894) has the molecular formula C21H18ClN5O5S and a molecular weight of 487.93 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2477894
Molecular FormulaC21H18ClN5O5S
Molecular Weight487.93 g/mol
Exact Mass487.07
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12
InChIInChI=1S/C21H18ClN5O5S/c1-10-13-8-15(33-19(13)27(24-10)12-6-4-11(22)5-7-12)20(30)32-9-14(28)16-17(23)25(2)21(31)26(3)18(16)29/h4-8H,9,23H2,1-3H3
InChIKeyMDYUQTGQTDPSGK-UHFFFAOYSA-N
XLogP2.07
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.93
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(5-chlorothiophen-2-yl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2577395
[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23883659
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3953992
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5130270
3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2538375
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530098
(4-nitrophenyl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2410197
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4071835
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5152713
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2477894) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is MDYUQTGQTDPSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O5S/c1-10-13-8-15(33-19(13)27(24-10)12-6-4-11(22)5-7-12)20(30)32-9-14(28)16-17(23)25(2)21(31)26(3)18(16)29/h4-8H,9,23H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 487.93 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2477894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).