methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C22H21FN2O4S — CID 55414884

IUPACmethyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NC(c2ccc(F)cc2)c2cccs2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C22H21FN2O4S/c1-12-19(22(28)29-3)16(24-20(12)13(2)26)11-18(27)25-21(17-5-4-10-30-17)14-6-8-15(23)9-7-14/h4-10,21,24H,11H2,1-3H3,(H,25,27)
InChIKeyPWBULOHFGBOUGT-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.96
Rot. Bonds7

About methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 55414884) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID55414884
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Namemethyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NC(c2ccc(F)cc2)c2cccs2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C22H21FN2O4S/c1-12-19(22(28)29-3)16(24-20(12)13(2)26)11-18(27)25-21(17-5-4-10-30-17)14-6-8-15(23)9-7-14/h4-10,21,24H,11H2,1-3H3,(H,25,27)
InChIKeyPWBULOHFGBOUGT-UHFFFAOYSA-N
XLogP3.96
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 55414884) is methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)NC(c2ccc(F)cc2)c2cccs2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is PWBULOHFGBOUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-12-19(22(28)29-3)16(24-20(12)13(2)26)11-18(27)25-21(17-5-4-10-30-17)14-6-8-15(23)9-7-14/h4-10,21,24H,11H2,1-3H3,(H,25,27).
What are the key properties of methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55414884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).