methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H21ClN2O4S — CID 168562987

IUPACmethyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2SCc2cccc(Cl)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H21ClN2O4S/c1-28-21(27)16-12-24(9-10-25)20(26)19(16)23-17-7-2-3-8-18(17)29-13-14-5-4-6-15(22)11-14/h2-8,11,23,25H,9-10,12-13H2,1H3
InChIKeyNDRLROPMAZWXLA-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.31
Rot. Bonds8

About methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562987) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562987
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Namemethyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2SCc2cccc(Cl)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H21ClN2O4S/c1-28-21(27)16-12-24(9-10-25)20(26)19(16)23-17-7-2-3-8-18(17)29-13-14-5-4-6-15(22)11-14/h2-8,11,23,25H,9-10,12-13H2,1H3
InChIKeyNDRLROPMAZWXLA-UHFFFAOYSA-N
XLogP3.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-(3-chloro-2-propan-2-ylsulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565573
methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563700
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 4-(2-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563406
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 4-[3-(4-chlorophenyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565770
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562987) is methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccccc2SCc2cccc(Cl)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is NDRLROPMAZWXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-28-21(27)16-12-24(9-10-25)20(26)19(16)23-17-7-2-3-8-18(17)29-13-14-5-4-6-15(22)11-14/h2-8,11,23,25H,9-10,12-13H2,1H3.
What are the key properties of methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 432.93 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).