methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate

C14H13NO4S — CID 141109635

IUPACmethyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(CCc2ccccc2)s1
InChIInChI=1S/C14H13NO4S/c1-19-14(16)13-9-11(15(17)18)12(20-13)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyZATJHQAHXXOUAH-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.23
Rot. Bonds5

About methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate

methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate (PubChem CID 141109635) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate
PubChem CID141109635
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namemethyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(CCc2ccccc2)s1
InChIInChI=1S/C14H13NO4S/c1-19-14(16)13-9-11(15(17)18)12(20-13)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyZATJHQAHXXOUAH-UHFFFAOYSA-N
XLogP3.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate (CID 141109635) is methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(CCc2ccccc2)s1.
What is the InChIKey of methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate?
The InChIKey is ZATJHQAHXXOUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-19-14(16)13-9-11(15(17)18)12(20-13)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate?
methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate is sourced from PubChem (CID 141109635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).