4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide

C23H23N3O4S — CID 1225264

IUPAC4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H23N3O4S/c1-13-18(14-8-10-16(11-9-14)23(2,3)4)19(20(24)27)22(31-13)25-21(28)15-6-5-7-17(12-15)26(29)30/h5-12H,1-4H3,(H2,24,27)(H,25,28)
InChIKeyMALGOFMREIRGDE-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.28
Rot. Bonds5

About 4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide

4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide (PubChem CID 1225264) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
PubChem CID1225264
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H23N3O4S/c1-13-18(14-8-10-16(11-9-14)23(2,3)4)19(20(24)27)22(31-13)25-21(28)15-6-5-7-17(12-15)26(29)30/h5-12H,1-4H3,(H2,24,27)(H,25,28)
InChIKeyMALGOFMREIRGDE-UHFFFAOYSA-N
XLogP5.28
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
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-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
The IUPAC name of 4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide (CID 1225264) is 4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
The canonical SMILES for 4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide is Cc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
The InChIKey is MALGOFMREIRGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-13-18(14-8-10-16(11-9-14)23(2,3)4)19(20(24)27)22(31-13)25-21(28)15-6-5-7-17(12-15)26(29)30/h5-12H,1-4H3,(H2,24,27)(H,25,28).
What are the key properties of 4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-5-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 1225264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).