methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate

C26H24ClN5O5S2 — CID 145048249

IUPACmethyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cc(SCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)n(CC(=O)c2cncnc2)c(=O)c1
InChIInChI=1S/C26H24ClN5O5S2/c1-26(2,3)25(36)32-23(38-13-17-5-6-21(27)39-17)9-18(30-32)19-7-15(24(35)37-4)8-22(34)31(19)12-20(33)16-10-28-14-29-11-16/h5-11,14H,12-13H2,1-4H3
InChIKeyZRHNDHGVULIAID-UHFFFAOYSA-N
MW586.10 g/mol
LogP4.86
Rot. Bonds8

About methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate

methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate (PubChem CID 145048249) has the molecular formula C26H24ClN5O5S2 and a molecular weight of 586.10 g/mol. Its IUPAC name is methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate
PubChem CID145048249
Molecular FormulaC26H24ClN5O5S2
Molecular Weight586.10 g/mol
Exact Mass585.09
IUPAC Namemethyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cc(SCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)n(CC(=O)c2cncnc2)c(=O)c1
InChIInChI=1S/C26H24ClN5O5S2/c1-26(2,3)25(36)32-23(38-13-17-5-6-21(27)39-17)9-18(30-32)19-7-15(24(35)37-4)8-22(34)31(19)12-20(33)16-10-28-14-29-11-16/h5-11,14H,12-13H2,1-4H3
InChIKeyZRHNDHGVULIAID-UHFFFAOYSA-N
XLogP4.86
TPSA126.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.10
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate (CID 145048249) is methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate is COC(=O)c1cc(-c2cc(SCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)n(CC(=O)c2cncnc2)c(=O)c1.
What is the InChIKey of methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate?
The InChIKey is ZRHNDHGVULIAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O5S2/c1-26(2,3)25(36)32-23(38-13-17-5-6-21(27)39-17)9-18(30-32)19-7-15(24(35)37-4)8-22(34)31(19)12-20(33)16-10-28-14-29-11-16/h5-11,14H,12-13H2,1-4H3.
What are the key properties of methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate?
methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate has a molecular weight of 586.10 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrimidin-5-ylethyl)pyridine-4-carboxylate is sourced from PubChem (CID 145048249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).