4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide

C14H12N2O2S — CID 166233411

IUPAC4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cs1)c1cccc(O)c1
InChIInChI=1S/C14H12N2O2S/c1-9(11-3-2-4-12(17)6-11)16-14(18)13-5-10(7-15)8-19-13/h2-6,8-9,17H,1H3,(H,16,18)/t9-/m0/s1
InChIKeyPJHCLEZHKXWHFS-VIFPVBQESA-N
MW272.33 g/mol
LogP2.82
Rot. Bonds3

About 4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide

4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide (PubChem CID 166233411) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide
PubChem CID166233411
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cs1)c1cccc(O)c1
InChIInChI=1S/C14H12N2O2S/c1-9(11-3-2-4-12(17)6-11)16-14(18)13-5-10(7-15)8-19-13/h2-6,8-9,17H,1H3,(H,16,18)/t9-/m0/s1
InChIKeyPJHCLEZHKXWHFS-VIFPVBQESA-N
XLogP2.82
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[3-(1-fluoroethyl)phenyl]thiophene-2-carboxamide
CID 166386867
N-[1-(4-cyanophenyl)ethyl]-3-hydroxybenzamide
CID 86785759
N-[(1R)-1-(4-cyanophenyl)ethyl]-3-hydroxybenzamide
CID 99853114
[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 130686101
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627
N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide
CID 75499944
2-amino-N-[1-(3-hydroxyphenyl)ethyl]benzamide
CID 61213095
3-amino-N-[1-(3-hydroxyphenyl)ethyl]butanamide
CID 60837485
N-[1-(3-hydroxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 112688965
(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 61153949
(2R)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 113353325
2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 76893024

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide (CID 166233411) is 4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide is C[C@H](NC(=O)c1cc(C#N)cs1)c1cccc(O)c1.
What is the InChIKey of 4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is PJHCLEZHKXWHFS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9(11-3-2-4-12(17)6-11)16-14(18)13-5-10(7-15)8-19-13/h2-6,8-9,17H,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of 4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide?
4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 272.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 166233411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).