(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate

C15H14N2O5S — CID 39954497

IUPAC(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate
SMILESO=C(CCNC(=O)c1ccsc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O5S/c18-14(5-7-16-15(19)12-6-8-23-10-12)22-9-11-1-3-13(4-2-11)17(20)21/h1-4,6,8,10H,5,7,9H2,(H,16,19)
InChIKeyRMMQZIZPTZWEMZ-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.52
Rot. Bonds7

About (4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate

(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate (PubChem CID 39954497) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate
PubChem CID39954497
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate
SMILESO=C(CCNC(=O)c1ccsc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O5S/c18-14(5-7-16-15(19)12-6-8-23-10-12)22-9-11-1-3-13(4-2-11)17(20)21/h1-4,6,8,10H,5,7,9H2,(H,16,19)
InChIKeyRMMQZIZPTZWEMZ-UHFFFAOYSA-N
XLogP2.52
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.52
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

2-methoxyethyl 3-(thiophene-3-carbonylamino)propanoate
CID 86913899
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(2-ethoxyphenyl)methyl 3-(thiophene-3-carbonylamino)propanoate
CID 46816863
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938
methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 8763778
2-[[5-[(4-nitrophenyl)methoxy]-5-oxopentanoyl]amino]acetic acid
CID 56927947
(3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate
CID 55375350
(4-nitrophenyl)methyl hexadecanoate
CID 14440564

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate (CID 39954497) is (4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate is O=C(CCNC(=O)c1ccsc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate?
The InChIKey is RMMQZIZPTZWEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c18-14(5-7-16-15(19)12-6-8-23-10-12)22-9-11-1-3-13(4-2-11)17(20)21/h1-4,6,8,10H,5,7,9H2,(H,16,19).
What are the key properties of (4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate?
(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate has a molecular weight of 334.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate is sourced from PubChem (CID 39954497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).