[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H18N2O4S — CID 2704533

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2cccs2)c1C
InChIInChI=1S/C16H18N2O4S/c1-9-14(11(3)19)10(2)18-15(9)16(21)22-8-13(20)17-7-12-5-4-6-23-12/h4-6,18H,7-8H2,1-3H3,(H,17,20)
InChIKeyYDWHGBMJBNWTLE-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.37
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2704533) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2704533
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2cccs2)c1C
InChIInChI=1S/C16H18N2O4S/c1-9-14(11(3)19)10(2)18-15(9)16(21)22-8-13(20)17-7-12-5-4-6-23-12/h4-6,18H,7-8H2,1-3H3,(H,17,20)
InChIKeyYDWHGBMJBNWTLE-UHFFFAOYSA-N
XLogP2.37
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2704533) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2cccs2)c1C.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YDWHGBMJBNWTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-9-14(11(3)19)10(2)18-15(9)16(21)22-8-13(20)17-7-12-5-4-6-23-12/h4-6,18H,7-8H2,1-3H3,(H,17,20).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2704533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).