5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide

C12H15N3O2S — CID 2807852

IUPAC5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)CC#N)c(C(N)=O)s1
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)8-6-7(10(18-8)11(14)17)15-9(16)4-5-13/h6H,4H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyXOBCKDLUILJHHF-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.00
Rot. Bonds3

About 5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide

5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide (PubChem CID 2807852) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide
PubChem CID2807852
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)CC#N)c(C(N)=O)s1
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)8-6-7(10(18-8)11(14)17)15-9(16)4-5-13/h6H,4H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyXOBCKDLUILJHHF-UHFFFAOYSA-N
XLogP2.00
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide (CID 2807852) is 5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide is CC(C)(C)c1cc(NC(=O)CC#N)c(C(N)=O)s1.
What is the InChIKey of 5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide?
The InChIKey is XOBCKDLUILJHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-12(2,3)8-6-7(10(18-8)11(14)17)15-9(16)4-5-13/h6H,4H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of 5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide?
5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide has a molecular weight of 265.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide is sourced from PubChem (CID 2807852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).