benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate

C14H12N2O5S — CID 26878197

IUPACbenzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc([N+](=O)[O-])s1)OCc1ccccc1
InChIInChI=1S/C14H12N2O5S/c17-13(21-9-10-4-2-1-3-5-10)8-15-14(18)11-6-7-12(22-11)16(19)20/h1-7H,8-9H2,(H,15,18)
InChIKeySIGJFZKFPWVQKQ-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.13
Rot. Bonds6

About benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate

benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate (PubChem CID 26878197) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate
PubChem CID26878197
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Namebenzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc([N+](=O)[O-])s1)OCc1ccccc1
InChIInChI=1S/C14H12N2O5S/c17-13(21-9-10-4-2-1-3-5-10)8-15-14(18)11-6-7-12(22-11)16(19)20/h1-7H,8-9H2,(H,15,18)
InChIKeySIGJFZKFPWVQKQ-UHFFFAOYSA-N
XLogP2.13
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
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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Related Compounds

5-nitro-N-phenacylthiophene-2-carboxamide
CID 106737184
N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide
CID 115636478
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-benzamidoacetate;ethane
CID 142836612
N-benzhydryl-5-nitrothiophene-2-carboxamide
CID 2713445
benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate
CID 86713123
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-[2-(2-fluorophenoxy)ethyl]-5-nitrothiophene-2-carboxamide
CID 18113604
N-(2-methoxyethoxy)-5-nitrothiophene-2-carboxamide
CID 79676242
[4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 55512405
benzyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899424
[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18076013

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate?
The IUPAC name of benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate (CID 26878197) is benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate is O=C(CNC(=O)c1ccc([N+](=O)[O-])s1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate?
The InChIKey is SIGJFZKFPWVQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c17-13(21-9-10-4-2-1-3-5-10)8-15-14(18)11-6-7-12(22-11)16(19)20/h1-7H,8-9H2,(H,15,18).
What are the key properties of benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate?
benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate has a molecular weight of 320.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 26878197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).