methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate

C25H26ClN3O6S — CID 68883705

IUPACmethyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2sccc2C(=O)NCCc2ccccc2Cl)n(C)c(=O)c1OC(=O)C(C)(C)C
InChIInChI=1S/C25H26ClN3O6S/c1-25(2,3)24(33)35-18-17(23(32)34-5)28-20(29(4)22(18)31)19-15(11-13-36-19)21(30)27-12-10-14-8-6-7-9-16(14)26/h6-9,11,13H,10,12H2,1-5H3,(H,27,30)
InChIKeyHOVUAKPHWOINRC-UHFFFAOYSA-N
MW532.02 g/mol
LogP3.87
Rot. Bonds7

About methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate

methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 68883705) has the molecular formula C25H26ClN3O6S and a molecular weight of 532.02 g/mol. Its IUPAC name is methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID68883705
Molecular FormulaC25H26ClN3O6S
Molecular Weight532.02 g/mol
Exact Mass531.12
IUPAC Namemethyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2sccc2C(=O)NCCc2ccccc2Cl)n(C)c(=O)c1OC(=O)C(C)(C)C
InChIInChI=1S/C25H26ClN3O6S/c1-25(2,3)24(33)35-18-17(23(32)34-5)28-20(29(4)22(18)31)19-15(11-13-36-19)21(30)27-12-10-14-8-6-7-9-16(14)26/h6-9,11,13H,10,12H2,1-5H3,(H,27,30)
InChIKeyHOVUAKPHWOINRC-UHFFFAOYSA-N
XLogP3.87
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate with MolForge

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Related Compounds

methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate
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CID 53085401
N-[2-(2-chlorophenyl)ethyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
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methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate
CID 22562248
3-[(2-chlorophenyl)methyl]-N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
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CID 68883146
2-chloro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 110870261
2-chloro-N-[(1-methyl-2-oxo-3-pyridinyl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate (CID 68883705) is methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate is COC(=O)c1nc(-c2sccc2C(=O)NCCc2ccccc2Cl)n(C)c(=O)c1OC(=O)C(C)(C)C.
What is the InChIKey of methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is HOVUAKPHWOINRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6S/c1-25(2,3)24(33)35-18-17(23(32)34-5)28-20(29(4)22(18)31)19-15(11-13-36-19)21(30)27-12-10-14-8-6-7-9-16(14)26/h6-9,11,13H,10,12H2,1-5H3,(H,27,30).
What are the key properties of methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate?
methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 532.02 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(2-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]-5-(2,2-dimethylpropanoyloxy)-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 68883705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).