methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate

C18H18N2O4S — CID 168562909

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(-c3ccsc3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C18H18N2O4S/c1-24-18(23)15-10-20(7-8-21)17(22)16(15)19-14-4-2-12(3-5-14)13-6-9-25-11-13/h2-6,9,11,19,21H,7-8,10H2,1H3
InChIKeyUKJWMXCQXLKTLO-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.09
Rot. Bonds6

About methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate (PubChem CID 168562909) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate
PubChem CID168562909
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(-c3ccsc3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C18H18N2O4S/c1-24-18(23)15-10-20(7-8-21)17(22)16(15)19-14-4-2-12(3-5-14)13-6-9-25-11-13/h2-6,9,11,19,21H,7-8,10H2,1H3
InChIKeyUKJWMXCQXLKTLO-UHFFFAOYSA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate (CID 168562909) is methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(-c3ccsc3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate?
The InChIKey is UKJWMXCQXLKTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-24-18(23)15-10-20(7-8-21)17(22)16(15)19-14-4-2-12(3-5-14)13-6-9-25-11-13/h2-6,9,11,19,21H,7-8,10H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).