2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H28N4O5S2 — CID 17368541

About 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 17368541) has the molecular formula C23H28N4O5S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 17368541
• Molecular Formula: C23H28N4O5S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.15
• IUPAC Name: 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: Cc1sc(N)c(C(N)=O)c1C.Cc1sc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(C(N)=O)c1C
• InChI: InChI=1S/C16H18N2O4S.C7H10N2OS/c1-6-7(2)23-15(10(6)13(17)19)18-14(20)11-8-3-4-9(5-8)12(11)16(21)22;1-3-4(2)11-7(9)5(3)6(8)10/h3-4,8-9,11-12H,5H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22);9H2,1-2H3,(H2,8,10)
• InChIKey: MRJJBLAUWGMZSS-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 178.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 17368541) is 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1sc(N)c(C(N)=O)c1C.Cc1sc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(C(N)=O)c1C.

What is the InChIKey of 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is MRJJBLAUWGMZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S.C7H10N2OS/c1-6-7(2)23-15(10(6)13(17)19)18-14(20)11-8-3-4-9(5-8)12(11)16(21)22;1-3-4(2)11-7(9)5(3)6(8)10/h3-4,8-9,11-12H,5H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22);9H2,1-2H3,(H2,8,10).

What are the key properties of 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 504.63 g/mol, XLogP of 2.97, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 17368541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).