[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate

C15H15NO4S — CID 9382966

IUPAC[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)c(C)s1
InChIInChI=1S/C15H15NO4S/c1-9-7-14(11(3)21-9)15(17)20-10(2)12-5-4-6-13(8-12)16(18)19/h4-8,10H,1-3H3/t10-/m1/s1
InChIKeyNHBYATAVYDBVBW-SNVBAGLBSA-N
MW305.36 g/mol
LogP4.19
Rot. Bonds4

About [(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate

[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 9382966) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is [(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID9382966
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)c(C)s1
InChIInChI=1S/C15H15NO4S/c1-9-7-14(11(3)21-9)15(17)20-10(2)12-5-4-6-13(8-12)16(18)19/h4-8,10H,1-3H3/t10-/m1/s1
InChIKeyNHBYATAVYDBVBW-SNVBAGLBSA-N
XLogP4.19
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 54.19
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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Related Compounds

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[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
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CID 18092152
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[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595
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CID 2195552
2,5-dimethyl-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 16960210
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
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CID 8942354

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate (CID 9382966) is [(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)c(C)s1.
What is the InChIKey of [(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is NHBYATAVYDBVBW-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-9-7-14(11(3)21-9)15(17)20-10(2)12-5-4-6-13(8-12)16(18)19/h4-8,10H,1-3H3/t10-/m1/s1.
What are the key properties of [(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate?
[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 9382966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).