methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate

C13H11NO5S — CID 166086486

IUPACmethyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H11NO5S/c1-18-11-4-3-8(5-10(11)14(16)17)9-6-12(20-7-9)13(15)19-2/h3-7H,1-2H3
InChIKeyJLARQKVEYMEWPJ-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.12
Rot. Bonds4

About methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate

methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate (PubChem CID 166086486) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate
PubChem CID166086486
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Namemethyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H11NO5S/c1-18-11-4-3-8(5-10(11)14(16)17)9-6-12(20-7-9)13(15)19-2/h3-7H,1-2H3
InChIKeyJLARQKVEYMEWPJ-UHFFFAOYSA-N
XLogP3.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.12
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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Related Compounds

4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid
CID 103201799
1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
CID 2746991
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-(4-nitrophenyl)thiophene-2-carboxylic acid
CID 23063734
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3661554
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid
CID 158634865
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate (CID 166086486) is methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(OC)c([N+](=O)[O-])c2)cs1.
What is the InChIKey of methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate?
The InChIKey is JLARQKVEYMEWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-18-11-4-3-8(5-10(11)14(16)17)9-6-12(20-7-9)13(15)19-2/h3-7H,1-2H3.
What are the key properties of methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate?
methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 166086486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).