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

C15H15NO4S — CID 2121383

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccs2)c1C
InChIInChI=1S/C15H15NO4S/c1-8-13(10(3)17)9(2)16-14(8)11(18)7-20-15(19)12-5-4-6-21-12/h4-6,16H,7H2,1-3H3
InChIKeyVRPXUGOREBRBNQ-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.94
Rot. Bonds5

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

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2121383) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2121383
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccs2)c1C
InChIInChI=1S/C15H15NO4S/c1-8-13(10(3)17)9(2)16-14(8)11(18)7-20-15(19)12-5-4-6-21-12/h4-6,16H,7H2,1-3H3
InChIKeyVRPXUGOREBRBNQ-UHFFFAOYSA-N
XLogP2.94
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.94
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] thiophene-2-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate (CID 2121383) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccs2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is VRPXUGOREBRBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-8-13(10(3)17)9(2)16-14(8)11(18)7-20-15(19)12-5-4-6-21-12/h4-6,16H,7H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 2.94, 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] thiophene-2-carboxylate is sourced from PubChem (CID 2121383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).