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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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).