methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate

C23H20N2O4S2 — CID 53269739

IUPACmethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1N1C(=O)CC(Sc2ccc(N)cc2)C1=O
InChIInChI=1S/C23H20N2O4S2/c1-13-3-5-14(6-4-13)17-12-30-22(20(17)23(28)29-2)25-19(26)11-18(21(25)27)31-16-9-7-15(24)8-10-16/h3-10,12,18H,11,24H2,1-2H3
InChIKeyVNDPMBIMWWTFTE-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.52
Rot. Bonds5

About methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 53269739) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID53269739
Molecular FormulaC23H20N2O4S2
Molecular Weight452.56 g/mol
Exact Mass452.09
IUPAC Namemethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1N1C(=O)CC(Sc2ccc(N)cc2)C1=O
InChIInChI=1S/C23H20N2O4S2/c1-13-3-5-14(6-4-13)17-12-30-22(20(17)23(28)29-2)25-19(26)11-18(21(25)27)31-16-9-7-15(24)8-10-16/h3-10,12,18H,11,24H2,1-2H3
InChIKeyVNDPMBIMWWTFTE-UHFFFAOYSA-N
XLogP4.52
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
methyl (6S)-2-[(3R)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92764186
3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 53269691
ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 804976
(3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 98089748
ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53269744
3-(4-aminophenyl)sulfanyl-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 19059586
(3S)-1-(3,5-dichlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1278127
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate
CID 19631517
N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23095222
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23099559

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 53269739) is methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1N1C(=O)CC(Sc2ccc(N)cc2)C1=O.
What is the InChIKey of methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is VNDPMBIMWWTFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c1-13-3-5-14(6-4-13)17-12-30-22(20(17)23(28)29-2)25-19(26)11-18(21(25)27)31-16-9-7-15(24)8-10-16/h3-10,12,18H,11,24H2,1-2H3.
What are the key properties of methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 53269739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).