[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate

C16H17NO4S — CID 2699707

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(C)s2)c1C
InChIInChI=1S/C16H17NO4S/c1-8-5-6-13(22-8)16(20)21-7-12(19)15-9(2)14(11(4)18)10(3)17-15/h5-6,17H,7H2,1-4H3
InChIKeyGBMQHPJMBJMBTO-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.24
Rot. Bonds5

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2699707) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID2699707
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(C)s2)c1C
InChIInChI=1S/C16H17NO4S/c1-8-5-6-13(22-8)16(20)21-7-12(19)15-9(2)14(11(4)18)10(3)17-15/h5-6,17H,7H2,1-4H3
InChIKeyGBMQHPJMBJMBTO-UHFFFAOYSA-N
XLogP3.24
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 2699707) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(C)s2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is GBMQHPJMBJMBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-8-5-6-13(22-8)16(20)21-7-12(19)15-9(2)14(11(4)18)10(3)17-15/h5-6,17H,7H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2699707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).