2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid

C20H13N3O6S — CID 53380210

IUPAC2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13N3O6S/c1-10-6-7-11(8-14(10)23(27)28)12-9-30-19(16(12)20(25)26)22-17(24)18-21-13-4-2-3-5-15(13)29-18/h2-9H,1H3,(H,22,24)(H,25,26)
InChIKeySNVRKRYTFKOHJD-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.72
Rot. Bonds5

About 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid

2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid (PubChem CID 53380210) has the molecular formula C20H13N3O6S and a molecular weight of 423.41 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid
PubChem CID53380210
Molecular FormulaC20H13N3O6S
Molecular Weight423.41 g/mol
Exact Mass423.05
IUPAC Name2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13N3O6S/c1-10-6-7-11(8-14(10)23(27)28)12-9-30-19(16(12)20(25)26)22-17(24)18-21-13-4-2-3-5-15(13)29-18/h2-9H,1H3,(H,22,24)(H,25,26)
InChIKeySNVRKRYTFKOHJD-UHFFFAOYSA-N
XLogP4.72
TPSA135.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', '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 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid (CID 53380210) is 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid?
The InChIKey is SNVRKRYTFKOHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O6S/c1-10-6-7-11(8-14(10)23(27)28)12-9-30-19(16(12)20(25)26)22-17(24)18-21-13-4-2-3-5-15(13)29-18/h2-9H,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid?
2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid has a molecular weight of 423.41 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 53380210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).