(5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C17H14N2O6S — CID 55818005

IUPAC(5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(OCc1csc([N+](=O)[O-])c1)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H14N2O6S/c20-14-5-6-15(21)18(14)8-11-1-3-13(4-2-11)17(22)25-9-12-7-16(19(23)24)26-10-12/h1-4,7,10H,5-6,8-9H2
InChIKeyMDHJIAHYOUNUTF-UHFFFAOYSA-N
MW374.37 g/mol
LogP2.66
Rot. Bonds6

About (5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

(5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 55818005) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is (5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID55818005
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name(5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(OCc1csc([N+](=O)[O-])c1)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H14N2O6S/c20-14-5-6-15(21)18(14)8-11-1-3-13(4-2-11)17(22)25-9-12-7-16(19(23)24)26-10-12/h1-4,7,10H,5-6,8-9H2
InChIKeyMDHJIAHYOUNUTF-UHFFFAOYSA-N
XLogP2.66
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.66
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of (5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 55818005) is (5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for (5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for (5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is O=C(OCc1csc([N+](=O)[O-])c1)c1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of (5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is MDHJIAHYOUNUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S/c20-14-5-6-15(21)18(14)8-11-1-3-13(4-2-11)17(22)25-9-12-7-16(19(23)24)26-10-12/h1-4,7,10H,5-6,8-9H2.
What are the key properties of (5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
(5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 374.37 g/mol, XLogP of 2.66, 6 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 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 55818005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).