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

C20H18ClN3O6S — CID 168565080

IUPACmethyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)C(=O)N(CCO)C1
InChIInChI=1S/C20H18ClN3O6S/c1-30-20(27)17-11-23(6-7-25)19(26)18(17)22-13-8-14(24(28)29)10-16(9-13)31-15-4-2-12(21)3-5-15/h2-5,8-10,22,25H,6-7,11H2,1H3
InChIKeyYQKMQZZDJKQXEO-UHFFFAOYSA-N
MW463.90 g/mol
LogP3.07
Rot. Bonds8

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

methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565080) has the molecular formula C20H18ClN3O6S and a molecular weight of 463.90 g/mol. Its IUPAC name is methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565080
Molecular FormulaC20H18ClN3O6S
Molecular Weight463.90 g/mol
Exact Mass463.06
IUPAC Namemethyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)C(=O)N(CCO)C1
InChIInChI=1S/C20H18ClN3O6S/c1-30-20(27)17-11-23(6-7-25)19(26)18(17)22-13-8-14(24(28)29)10-16(9-13)31-15-4-2-12(21)3-5-15/h2-5,8-10,22,25H,6-7,11H2,1H3
InChIKeyYQKMQZZDJKQXEO-UHFFFAOYSA-N
XLogP3.07
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565624
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-[3-(4-chlorophenyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565770
methyl 4-(3-benzylsulfonyl-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562794
methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562941
methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565556
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 4-(3-chloro-2,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565326
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid
CID 168562257
methyl 4-(2-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563406
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565080) is methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is YQKMQZZDJKQXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6S/c1-30-20(27)17-11-23(6-7-25)19(26)18(17)22-13-8-14(24(28)29)10-16(9-13)31-15-4-2-12(21)3-5-15/h2-5,8-10,22,25H,6-7,11H2,1H3.
What are the key properties of methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 463.90 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).