[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

C26H26N2O4S2 — CID 55371166

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C26H26N2O4S2/c1-18-10-12-19(13-11-18)27-24(29)17-34-22-8-3-2-6-20(22)26(31)32-16-25(30)28-14-4-7-21(28)23-9-5-15-33-23/h2-3,5-6,8-13,15,21H,4,7,14,16-17H2,1H3,(H,27,29)
InChIKeyKWZQDFVQGKIQGQ-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.31
Rot. Bonds8

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 55371166) has the molecular formula C26H26N2O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID55371166
Molecular FormulaC26H26N2O4S2
Molecular Weight494.64 g/mol
Exact Mass494.13
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C26H26N2O4S2/c1-18-10-12-19(13-11-18)27-24(29)17-34-22-8-3-2-6-20(22)26(31)32-16-25(30)28-14-4-7-21(28)23-9-5-15-33-23/h2-3,5-6,8-13,15,21H,4,7,14,16-17H2,1H3,(H,27,29)
InChIKeyKWZQDFVQGKIQGQ-UHFFFAOYSA-N
XLogP5.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55562632
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106291
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898915
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 24530255
N-(4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446431
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 51673323
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55371431
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (CID 55371166) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2CCCC2c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is KWZQDFVQGKIQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S2/c1-18-10-12-19(13-11-18)27-24(29)17-34-22-8-3-2-6-20(22)26(31)32-16-25(30)28-14-4-7-21(28)23-9-5-15-33-23/h2-3,5-6,8-13,15,21H,4,7,14,16-17H2,1H3,(H,27,29).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 494.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 55371166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).