5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile

C12H14N2OS — CID 103778273

IUPAC5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN[C@@H]2C=C[C@H](CO)C2)s1
InChIInChI=1S/C12H14N2OS/c13-6-11-3-4-12(16-11)7-14-10-2-1-9(5-10)8-15/h1-4,9-10,14-15H,5,7-8H2/t9-,10+/m0/s1
InChIKeyOWMOXWSVBLIHSY-VHSXEESVSA-N
MW234.32 g/mol
LogP1.65
Rot. Bonds4

About 5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile

5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile (PubChem CID 103778273) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile
PubChem CID103778273
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN[C@@H]2C=C[C@H](CO)C2)s1
InChIInChI=1S/C12H14N2OS/c13-6-11-3-4-12(16-11)7-14-10-2-1-9(5-10)8-15/h1-4,9-10,14-15H,5,7-8H2/t9-,10+/m0/s1
InChIKeyOWMOXWSVBLIHSY-VHSXEESVSA-N
XLogP1.65
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile (CID 103778273) is 5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CN[C@@H]2C=C[C@H](CO)C2)s1.
What is the InChIKey of 5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile?
The InChIKey is OWMOXWSVBLIHSY-VHSXEESVSA-N. The full InChI is InChI=1S/C12H14N2OS/c13-6-11-3-4-12(16-11)7-14-10-2-1-9(5-10)8-15/h1-4,9-10,14-15H,5,7-8H2/t9-,10+/m0/s1.
What are the key properties of 5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile?
5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile has a molecular weight of 234.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 103778273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).