4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide

C11H13N3OS — CID 71921325

IUPAC4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)NCC2CCCS2)c1
InChIInChI=1S/C11H13N3OS/c12-5-8-4-10(13-6-8)11(15)14-7-9-2-1-3-16-9/h4,6,9,13H,1-3,7H2,(H,14,15)
InChIKeyLSYUDCQZZYSSOR-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.51
Rot. Bonds3

About 4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide

4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide (PubChem CID 71921325) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
PubChem CID71921325
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)NCC2CCCS2)c1
InChIInChI=1S/C11H13N3OS/c12-5-8-4-10(13-6-8)11(15)14-7-9-2-1-3-16-9/h4,6,9,13H,1-3,7H2,(H,14,15)
InChIKeyLSYUDCQZZYSSOR-UHFFFAOYSA-N
XLogP1.51
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide (CID 71921325) is 4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide is N#Cc1c[nH]c(C(=O)NCC2CCCS2)c1.
What is the InChIKey of 4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is LSYUDCQZZYSSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-5-8-4-10(13-6-8)11(15)14-7-9-2-1-3-16-9/h4,6,9,13H,1-3,7H2,(H,14,15).
What are the key properties of 4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide?
4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 235.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71921325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).