(5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C18H18N2O5S2 — CID 55817830

IUPAC(5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(OCc1csc([N+](=O)[O-])c1)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C18H18N2O5S2/c21-16(19-7-3-4-8-19)12-26-15-6-2-1-5-14(15)18(22)25-10-13-9-17(20(23)24)27-11-13/h1-2,5-6,9,11H,3-4,7-8,10,12H2
InChIKeyZMFBDJSJJCBUOV-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.73
Rot. Bonds7

About (5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

(5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 55817830) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name(5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID55817830
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name(5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(OCc1csc([N+](=O)[O-])c1)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C18H18N2O5S2/c21-16(19-7-3-4-8-19)12-26-15-6-2-1-5-14(15)18(22)25-10-13-9-17(20(23)24)27-11-13/h1-2,5-6,9,11H,3-4,7-8,10,12H2
InChIKeyZMFBDJSJJCBUOV-UHFFFAOYSA-N
XLogP3.73
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55306418
(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone
CID 115599090
[2-(cyclopentylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7209185
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644708
(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16616439
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 8850407
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7199870
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16624215
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7283935
3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 166179277

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of (5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 55817830) is (5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for (5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for (5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is O=C(OCc1csc([N+](=O)[O-])c1)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of (5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is ZMFBDJSJJCBUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c21-16(19-7-3-4-8-19)12-26-15-6-2-1-5-14(15)18(22)25-10-13-9-17(20(23)24)27-11-13/h1-2,5-6,9,11H,3-4,7-8,10,12H2.
What are the key properties of (5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
(5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 406.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 55817830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).