2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide

C15H13N3O2S — CID 159629307

IUPAC2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide
SMILES[C-]#[N+]c1ccc(CC(=O)c2sc(N)c(C(N)=O)c2C)cc1
InChIInChI=1S/C15H13N3O2S/c1-8-12(14(16)20)15(17)21-13(8)11(19)7-9-3-5-10(18-2)6-4-9/h3-6H,7,17H2,1H3,(H2,16,20)
InChIKeyMOXJKTBZVSLYQP-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.71
Rot. Bonds4

About 2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide

2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide (PubChem CID 159629307) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide
PubChem CID159629307
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide
SMILES[C-]#[N+]c1ccc(CC(=O)c2sc(N)c(C(N)=O)c2C)cc1
InChIInChI=1S/C15H13N3O2S/c1-8-12(14(16)20)15(17)21-13(8)11(19)7-9-3-5-10(18-2)6-4-9/h3-6H,7,17H2,1H3,(H2,16,20)
InChIKeyMOXJKTBZVSLYQP-UHFFFAOYSA-N
XLogP2.71
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide?
The IUPAC name of 2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide (CID 159629307) is 2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide is [C-]#[N+]c1ccc(CC(=O)c2sc(N)c(C(N)=O)c2C)cc1.
What is the InChIKey of 2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide?
The InChIKey is MOXJKTBZVSLYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-8-12(14(16)20)15(17)21-13(8)11(19)7-9-3-5-10(18-2)6-4-9/h3-6H,7,17H2,1H3,(H2,16,20).
What are the key properties of 2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide?
2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide has a molecular weight of 299.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-isocyanophenyl)acetyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 159629307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).