5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile

C13H13N3S — CID 113250098

IUPAC5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile
SMILESC[C@H](NCc1ccc(C#N)s1)c1cccnc1
InChIInChI=1S/C13H13N3S/c1-10(11-3-2-6-15-8-11)16-9-13-5-4-12(7-14)17-13/h2-6,8,10,16H,9H2,1H3/t10-/m0/s1
InChIKeyCWFFNRULZQYUFO-JTQLQIEISA-N
MW243.34 g/mol
LogP2.87
Rot. Bonds4

About 5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile

5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile (PubChem CID 113250098) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile
PubChem CID113250098
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile
SMILESC[C@H](NCc1ccc(C#N)s1)c1cccnc1
InChIInChI=1S/C13H13N3S/c1-10(11-3-2-6-15-8-11)16-9-13-5-4-12(7-14)17-13/h2-6,8,10,16H,9H2,1H3/t10-/m0/s1
InChIKeyCWFFNRULZQYUFO-JTQLQIEISA-N
XLogP2.87
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 28655921
N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 43181722
(1S)-N-[(5-phenylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951056
2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82888377
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 103917075
5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile
CID 104865144
(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 102836873
5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-2-carbonitrile
CID 113481612
[(1S)-1-pyridin-3-ylethyl]cyanamide
CID 81405112
4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile
CID 81404677
N-(pyrazin-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 62762497

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile (CID 113250098) is 5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile is C[C@H](NCc1ccc(C#N)s1)c1cccnc1.
What is the InChIKey of 5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile?
The InChIKey is CWFFNRULZQYUFO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N3S/c1-10(11-3-2-6-15-8-11)16-9-13-5-4-12(7-14)17-13/h2-6,8,10,16H,9H2,1H3/t10-/m0/s1.
What are the key properties of 5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile?
5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile has a molecular weight of 243.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 113250098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).