N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide

C12H18N2OS — CID 77021858

IUPACN-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
SMILESCC(C)C(N)CNC(=O)C=Cc1cccs1
InChIInChI=1S/C12H18N2OS/c1-9(2)11(13)8-14-12(15)6-5-10-4-3-7-16-10/h3-7,9,11H,8,13H2,1-2H3,(H,14,15)
InChIKeyMZSBTKUJNLBEHE-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.86
Rot. Bonds5

About N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide

N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 77021858) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID77021858
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
SMILESCC(C)C(N)CNC(=O)C=Cc1cccs1
InChIInChI=1S/C12H18N2OS/c1-9(2)11(13)8-14-12(15)6-5-10-4-3-7-16-10/h3-7,9,11H,8,13H2,1-2H3,(H,14,15)
InChIKeyMZSBTKUJNLBEHE-UHFFFAOYSA-N
XLogP1.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.86
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

methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 81483652
N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
CID 71960773
N-propyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanamide
CID 18776403
(E)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3-thiophen-2-ylprop-2-enamide
CID 100727589
(E)-N-[3-(methylamino)propyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 131668133
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 171136775
(E)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 90534684
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
(E)-N-(3,3-diphenylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 887285
methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
CID 91536082

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide (CID 77021858) is N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide is CC(C)C(N)CNC(=O)C=Cc1cccs1.
What is the InChIKey of N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is MZSBTKUJNLBEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(2)11(13)8-14-12(15)6-5-10-4-3-7-16-10/h3-7,9,11H,8,13H2,1-2H3,(H,14,15).
What are the key properties of N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide?
N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 238.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 77021858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).