N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide

C19H19N3O2S — CID 1130887

IUPACN-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc(C(=O)N3CCCC3)c(C)c2C#N)c1
InChIInChI=1S/C19H19N3O2S/c1-12-6-5-7-14(10-12)17(23)21-18-15(11-20)13(2)16(25-18)19(24)22-8-3-4-9-22/h5-7,10H,3-4,8-9H2,1-2H3,(H,21,23)
InChIKeyUTJHYZMAGLHULZ-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.72
Rot. Bonds3

About N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide

N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide (PubChem CID 1130887) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide
PubChem CID1130887
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc(C(=O)N3CCCC3)c(C)c2C#N)c1
InChIInChI=1S/C19H19N3O2S/c1-12-6-5-7-14(10-12)17(23)21-18-15(11-20)13(2)16(25-18)19(24)22-8-3-4-9-22/h5-7,10H,3-4,8-9H2,1-2H3,(H,21,23)
InChIKeyUTJHYZMAGLHULZ-UHFFFAOYSA-N
XLogP3.72
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide?
The IUPAC name of N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide (CID 1130887) is N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2sc(C(=O)N3CCCC3)c(C)c2C#N)c1.
What is the InChIKey of N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide?
The InChIKey is UTJHYZMAGLHULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-12-6-5-7-14(10-12)17(23)21-18-15(11-20)13(2)16(25-18)19(24)22-8-3-4-9-22/h5-7,10H,3-4,8-9H2,1-2H3,(H,21,23).
What are the key properties of N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide?
N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide has a molecular weight of 353.45 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-3-methylbenzamide is sourced from PubChem (CID 1130887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).