methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate

C14H14N2O4S — CID 10859740

IUPACmethyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])sc1N(C)Cc1ccccc1
InChIInChI=1S/C14H14N2O4S/c1-15(9-10-6-4-3-5-7-10)13-11(14(17)20-2)8-12(21-13)16(18)19/h3-8H,9H2,1-2H3
InChIKeyRXNYAAHBCRXMPG-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.08
Rot. Bonds5

About methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate

methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate (PubChem CID 10859740) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate
PubChem CID10859740
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namemethyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])sc1N(C)Cc1ccccc1
InChIInChI=1S/C14H14N2O4S/c1-15(9-10-6-4-3-5-7-10)13-11(14(17)20-2)8-12(21-13)16(18)19/h3-8H,9H2,1-2H3
InChIKeyRXNYAAHBCRXMPG-UHFFFAOYSA-N
XLogP3.08
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate?
The IUPAC name of methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate (CID 10859740) is methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])sc1N(C)Cc1ccccc1.
What is the InChIKey of methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate?
The InChIKey is RXNYAAHBCRXMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-15(9-10-6-4-3-5-7-10)13-11(14(17)20-2)8-12(21-13)16(18)19/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate?
methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 10859740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).