4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid

C18H13NO4S2 — CID 10761743

IUPAC4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)sc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H13NO4S2/c1-24-14-8-4-11(5-9-14)15-10-16(18(20)21)25-17(15)12-2-6-13(7-3-12)19(22)23/h2-10H,1H3,(H,20,21)
InChIKeySYYLHBFRKJEYBS-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.41
Rot. Bonds5

About 4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid

4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid (PubChem CID 10761743) has the molecular formula C18H13NO4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
PubChem CID10761743
Molecular FormulaC18H13NO4S2
Molecular Weight371.44 g/mol
Exact Mass371.03
IUPAC Name4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)sc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H13NO4S2/c1-24-14-8-4-11(5-9-14)15-10-16(18(20)21)25-17(15)12-2-6-13(7-3-12)19(22)23/h2-10H,1H3,(H,20,21)
InChIKeySYYLHBFRKJEYBS-UHFFFAOYSA-N
XLogP5.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid (CID 10761743) is 4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid is CSc1ccc(-c2cc(C(=O)O)sc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid?
The InChIKey is SYYLHBFRKJEYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S2/c1-24-14-8-4-11(5-9-14)15-10-16(18(20)21)25-17(15)12-2-6-13(7-3-12)19(22)23/h2-10H,1H3,(H,20,21).
What are the key properties of 4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid?
4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 10761743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).