[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C19H23NO4S — CID 2998797

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIInChI=1S/C19H23NO4S/c1-12-6-8-25-18(12)19(22)24-11-17(21)16-9-13(2)20(14(16)3)10-15-5-4-7-23-15/h6,8-9,15H,4-5,7,10-11H2,1-3H3
InChIKeyUODDFWFUXUXYDW-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.69
Rot. Bonds6

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2998797) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2998797
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIInChI=1S/C19H23NO4S/c1-12-6-8-25-18(12)19(22)24-11-17(21)16-9-13(2)20(14(16)3)10-15-5-4-7-23-15/h6,8-9,15H,4-5,7,10-11H2,1-3H3
InChIKeyUODDFWFUXUXYDW-UHFFFAOYSA-N
XLogP3.69
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2998797) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is UODDFWFUXUXYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-12-6-8-25-18(12)19(22)24-11-17(21)16-9-13(2)20(14(16)3)10-15-5-4-7-23-15/h6,8-9,15H,4-5,7,10-11H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2998797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).