N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide

C12H13N3OS — CID 53015597

IUPACN-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCN(CCC#N)C(=O)c1cc2sccc2n1C
InChIInChI=1S/C12H13N3OS/c1-14(6-3-5-13)12(16)10-8-11-9(15(10)2)4-7-17-11/h4,7-8H,3,6H2,1-2H3
InChIKeyZLIJNZWHHYOVBS-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.23
Rot. Bonds3

About N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide

N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 53015597) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID53015597
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCN(CCC#N)C(=O)c1cc2sccc2n1C
InChIInChI=1S/C12H13N3OS/c1-14(6-3-5-13)12(16)10-8-11-9(15(10)2)4-7-17-11/h4,7-8H,3,6H2,1-2H3
InChIKeyZLIJNZWHHYOVBS-UHFFFAOYSA-N
XLogP2.23
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide (CID 53015597) is N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide is CN(CCC#N)C(=O)c1cc2sccc2n1C.
What is the InChIKey of N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is ZLIJNZWHHYOVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-14(6-3-5-13)12(16)10-8-11-9(15(10)2)4-7-17-11/h4,7-8H,3,6H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide?
N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 247.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N,4-dimethylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 53015597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).