4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid

C24H20N2O8S2 — CID 158634865

IUPAC4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid
SMILESCOc1c(-c2csc(C(=O)O)c2)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1csc(C(=O)O)c1
InChIInChI=1S/C12H9NO5S.C12H11NO3S/c1-18-11-8(3-2-4-9(11)13(16)17)7-5-10(12(14)15)19-6-7;1-16-11-8(3-2-4-9(11)13)7-5-10(12(14)15)17-6-7/h2-6H,1H3,(H,14,15);2-6H,13H2,1H3,(H,14,15)
InChIKeyHZQLGHYLHXGMOL-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.73
Rot. Bonds7

About 4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid

4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid (PubChem CID 158634865) has the molecular formula C24H20N2O8S2 and a molecular weight of 528.56 g/mol. Its IUPAC name is 4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid
PubChem CID158634865
Molecular FormulaC24H20N2O8S2
Molecular Weight528.56 g/mol
Exact Mass528.07
IUPAC Name4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid
SMILESCOc1c(-c2csc(C(=O)O)c2)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1csc(C(=O)O)c1
InChIInChI=1S/C12H9NO5S.C12H11NO3S/c1-18-11-8(3-2-4-9(11)13(16)17)7-5-10(12(14)15)19-6-7;1-16-11-8(3-2-4-9(11)13)7-5-10(12(14)15)17-6-7/h2-6H,1H3,(H,14,15);2-6H,13H2,1H3,(H,14,15)
InChIKeyHZQLGHYLHXGMOL-UHFFFAOYSA-N
XLogP5.73
TPSA162.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid (CID 158634865) is 4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid is COc1c(-c2csc(C(=O)O)c2)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1csc(C(=O)O)c1.
What is the InChIKey of 4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid?
The InChIKey is HZQLGHYLHXGMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5S.C12H11NO3S/c1-18-11-8(3-2-4-9(11)13(16)17)7-5-10(12(14)15)19-6-7;1-16-11-8(3-2-4-9(11)13)7-5-10(12(14)15)17-6-7/h2-6H,1H3,(H,14,15);2-6H,13H2,1H3,(H,14,15).
What are the key properties of 4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid?
4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid has a molecular weight of 528.56 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 158634865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).