methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate

C16H20N2O5S — CID 168562709

IUPACmethyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(SC)c(OC)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H20N2O5S/c1-22-12-8-10(4-5-13(12)24-3)17-14-11(16(21)23-2)9-18(6-7-19)15(14)20/h4-5,8,17,19H,6-7,9H2,1-3H3
InChIKeyHSJRMQIQLVSSBF-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.09
Rot. Bonds7

About methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562709) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562709
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(SC)c(OC)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H20N2O5S/c1-22-12-8-10(4-5-13(12)24-3)17-14-11(16(21)23-2)9-18(6-7-19)15(14)20/h4-5,8,17,19H,6-7,9H2,1-3H3
InChIKeyHSJRMQIQLVSSBF-UHFFFAOYSA-N
XLogP1.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 1-(2-hydroxyethyl)-4-[3-methoxy-4-(tetrazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563762
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561727
methyl 1-(2-hydroxyethyl)-4-[4-methoxy-3-(propanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565501
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562709) is methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(SC)c(OC)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is HSJRMQIQLVSSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-22-12-8-10(4-5-13(12)24-3)17-14-11(16(21)23-2)9-18(6-7-19)15(14)20/h4-5,8,17,19H,6-7,9H2,1-3H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).