N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide

C12H17NO2S — CID 96567087

IUPACN-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC[C@@](C)(O)c1ccsc1
InChIInChI=1S/C12H17NO2S/c1-9(2)6-11(14)13-8-12(3,15)10-4-5-16-7-10/h4-7,15H,8H2,1-3H3,(H,13,14)/t12-/m1/s1
InChIKeyMOFQEVQZLJVOIB-GFCCVEGCSA-N
MW239.34 g/mol
LogP2.04
Rot. Bonds4

About N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide

N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide (PubChem CID 96567087) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide
PubChem CID96567087
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC[C@@](C)(O)c1ccsc1
InChIInChI=1S/C12H17NO2S/c1-9(2)6-11(14)13-8-12(3,15)10-4-5-16-7-10/h4-7,15H,8H2,1-3H3,(H,13,14)/t12-/m1/s1
InChIKeyMOFQEVQZLJVOIB-GFCCVEGCSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-thiophen-3-ylpropyl)-2,2-dimethylpropanamide
CID 111452293
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3,3-dimethylbutanamide
CID 111452236
(Z)-3-(2,6-difluorophenyl)-N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
CID 97359554
(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide
CID 110007391
(E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
CID 95784614
(E)-3-(furan-2-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide
CID 75408131
N-(2-hydroxy-2-thiophen-3-ylpropyl)benzamide
CID 111451803
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 71867266
(2S)-2-(dimethylamino)-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
CID 111840791
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-phenylurea
CID 111450187
1-(4-acetylphenyl)-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111450202
2-(4-chlorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylpropanamide
CID 111519809

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide (CID 96567087) is N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NC[C@@](C)(O)c1ccsc1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide?
The InChIKey is MOFQEVQZLJVOIB-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(2)6-11(14)13-8-12(3,15)10-4-5-16-7-10/h4-7,15H,8H2,1-3H3,(H,13,14)/t12-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide?
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide has a molecular weight of 239.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide is sourced from PubChem (CID 96567087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).