5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide

C14H13N3OS — CID 172654061

IUPAC5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)sc(N)c1C#N
InChIInChI=1S/C14H13N3OS/c1-9-11(7-15)13(16)19-12(9)14(18)17-8-10-5-3-2-4-6-10/h2-6H,8,16H2,1H3,(H,17,18)
InChIKeyMSJFEIMBCPPVNH-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.44
Rot. Bonds3

About 5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide

5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide (PubChem CID 172654061) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide
PubChem CID172654061
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)sc(N)c1C#N
InChIInChI=1S/C14H13N3OS/c1-9-11(7-15)13(16)19-12(9)14(18)17-8-10-5-3-2-4-6-10/h2-6H,8,16H2,1H3,(H,17,18)
InChIKeyMSJFEIMBCPPVNH-UHFFFAOYSA-N
XLogP2.44
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide (CID 172654061) is 5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide is Cc1c(C(=O)NCc2ccccc2)sc(N)c1C#N.
What is the InChIKey of 5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide?
The InChIKey is MSJFEIMBCPPVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-9-11(7-15)13(16)19-12(9)14(18)17-8-10-5-3-2-4-6-10/h2-6H,8,16H2,1H3,(H,17,18).
What are the key properties of 5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide?
5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide has a molecular weight of 271.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-benzyl-4-cyano-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 172654061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).