4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C16H17NO5S — CID 9439979

IUPAC4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(C)s2)c1C
InChIInChI=1S/C16H17NO5S/c1-8-5-6-12(23-8)11(18)7-22-16(20)14-9(2)13(10(3)17-14)15(19)21-4/h5-6,17H,7H2,1-4H3
InChIKeyFNROGIICQOKVSD-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.83
Rot. Bonds5

About 4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 9439979) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID9439979
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(C)s2)c1C
InChIInChI=1S/C16H17NO5S/c1-8-5-6-12(23-8)11(18)7-22-16(20)14-9(2)13(10(3)17-14)15(19)21-4/h5-6,17H,7H2,1-4H3
InChIKeyFNROGIICQOKVSD-UHFFFAOYSA-N
XLogP2.83
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2699707
ethyl 2,4-dimethyl-5-[(phenylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 705154
methyl 3-methyl-4-oxo-6-(2-thienyl)-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 2964934
propan-2-yl 3-methyl-4-oxo-6-(thiophen-2-yl)-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 4087899
4-O-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2080340
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2400710
4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2700850
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2704533
2-methylpropyl 3-methyl-4-oxo-6-(thiophen-2-yl)-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 3616903
propyl 3-methyl-4-oxo-6-(2-thienyl)-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 4205238
ethyl 2,5-dimethyl-4-[2-(3-methylthiophene-2-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4786309

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 9439979) is 4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(C)s2)c1C.
What is the InChIKey of 4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is FNROGIICQOKVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-8-5-6-12(23-8)11(18)7-22-16(20)14-9(2)13(10(3)17-14)15(19)21-4/h5-6,17H,7H2,1-4H3.
What are the key properties of 4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 335.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 9439979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).