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

C21H19ClN4O4S — CID 46675086

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCc3cc(=O)n(C)c(=O)n3C)cc12
InChIInChI=1S/C21H19ClN4O4S/c1-12-15-9-17(20(28)30-11-14-8-18(27)25(3)21(29)24(14)2)31-19(15)26(23-12)10-13-6-4-5-7-16(13)22/h4-9H,10-11H2,1-3H3
InChIKeyCITLKGVOGUWBFW-UHFFFAOYSA-N
MW458.93 g/mol
LogP2.86
Rot. Bonds5

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

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 46675086) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID46675086
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCc3cc(=O)n(C)c(=O)n3C)cc12
InChIInChI=1S/C21H19ClN4O4S/c1-12-15-9-17(20(28)30-11-14-8-18(27)25(3)21(29)24(14)2)31-19(15)26(23-12)10-13-6-4-5-7-16(13)22/h4-9H,10-11H2,1-3H3
InChIKeyCITLKGVOGUWBFW-UHFFFAOYSA-N
XLogP2.86
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 55479239
2-(2-chlorophenoxy)ethyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3970434
(2-oxo-2-pyrrolidin-1-ylethyl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2099748
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2589762
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 42979221
2-(2,4-dichlorophenoxy)ethyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5108238
N-[(2S)-1-aminopropan-2-yl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120507373
N-(1-amino-2-methylpropan-2-yl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119523822
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 46620714
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3273129
(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633544
(2-amino-2-oxoethyl) 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2626404

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 46675086) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCc3cc(=O)n(C)c(=O)n3C)cc12.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is CITLKGVOGUWBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-12-15-9-17(20(28)30-11-14-8-18(27)25(3)21(29)24(14)2)31-19(15)26(23-12)10-13-6-4-5-7-16(13)22/h4-9H,10-11H2,1-3H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 458.93 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 46675086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).