2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile

C13H12N2O2S — CID 171258373

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@H](N)c2cccs2)c1O
InChIInChI=1S/C13H12N2O2S/c1-17-9-5-4-8(7-14)11(13(9)16)12(15)10-3-2-6-18-10/h2-6,12,16H,15H2,1H3/t12-/m1/s1
InChIKeyCISMUCNFPXZTOT-GFCCVEGCSA-N
MW260.32 g/mol
LogP2.38
Rot. Bonds3

About 2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile

2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile (PubChem CID 171258373) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
PubChem CID171258373
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@H](N)c2cccs2)c1O
InChIInChI=1S/C13H12N2O2S/c1-17-9-5-4-8(7-14)11(13(9)16)12(15)10-3-2-6-18-10/h2-6,12,16H,15H2,1H3/t12-/m1/s1
InChIKeyCISMUCNFPXZTOT-GFCCVEGCSA-N
XLogP2.38
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257578
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171257579
3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299136
2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile
CID 131455421
2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255036
methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride
CID 171258349
2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255019
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255034
2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255026
ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171258396
3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259250
(S)-(2-methoxynaphthalen-1-yl)-thiophen-2-ylmethanamine
CID 171212951

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile (CID 171258373) is 2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile is COc1ccc(C#N)c([C@H](N)c2cccs2)c1O.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile?
The InChIKey is CISMUCNFPXZTOT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-17-9-5-4-8(7-14)11(13(9)16)12(15)10-3-2-6-18-10/h2-6,12,16H,15H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile?
2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile has a molecular weight of 260.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile is sourced from PubChem (CID 171258373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).