2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C19H22N2O6S — CID 8521783

IUPAC2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)c1C
InChIInChI=1S/C19H22N2O6S/c1-5-26-18(24)16-10(2)17(21-11(16)3)19(25)27-9-14(23)15-7-6-13(28-15)8-20-12(4)22/h6-7,21H,5,8-9H2,1-4H3,(H,20,22)
InChIKeyATSTVRDCCFRRBF-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.55
Rot. Bonds8

About 2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 8521783) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID8521783
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)c1C
InChIInChI=1S/C19H22N2O6S/c1-5-26-18(24)16-10(2)17(21-11(16)3)19(25)27-9-14(23)15-7-6-13(28-15)8-20-12(4)22/h6-7,21H,5,8-9H2,1-4H3,(H,20,22)
InChIKeyATSTVRDCCFRRBF-UHFFFAOYSA-N
XLogP2.55
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2659364
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 8569042
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 32842036
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 8522827
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
4-O-[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638962
2-O-ethyl 4-O-[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501866
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 30036270
2-O-[2-(4-butylphenyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278550
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 8521783) is 2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)c1C.
What is the InChIKey of 2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is ATSTVRDCCFRRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-5-26-18(24)16-10(2)17(21-11(16)3)19(25)27-9-14(23)15-7-6-13(28-15)8-20-12(4)22/h6-7,21H,5,8-9H2,1-4H3,(H,20,22).
What are the key properties of 2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 8521783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).