(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide

C13H17N3O3S — CID 58709468

IUPAC(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C13H17N3O3S/c1-8-3-4-9(20-8)5-6-12(18)16-10(7-11(14)17)13(19)15-2/h3-6,10H,7H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)/b6-5+/t10-/m0/s1
InChIKeyWCNGJHPAXYFYEF-PORFMDCZSA-N
MW295.36 g/mol
LogP0.18
Rot. Bonds6

About (2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide

(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide (PubChem CID 58709468) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
PubChem CID58709468
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C13H17N3O3S/c1-8-3-4-9(20-8)5-6-12(18)16-10(7-11(14)17)13(19)15-2/h3-6,10H,7H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)/b6-5+/t10-/m0/s1
InChIKeyWCNGJHPAXYFYEF-PORFMDCZSA-N
XLogP0.18
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide with MolForge

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Related Compounds

methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
CID 159425816
4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 43091779
(E)-N-[(1R)-2-hydroxy-1-phenylethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103944452
(E)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 43389925
(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 102914905
(E)-N-(2-ethylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 115612726
N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77055780
(E)-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789521
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
(E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9205614
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 40728169
3-(5-methylthiophen-2-yl)-N-phenylmethoxyprop-2-enamide
CID 74626738

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?
The IUPAC name of (2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide (CID 58709468) is (2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?
The canonical SMILES for (2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide is CNC(=O)[C@H](CC(N)=O)NC(=O)/C=C/c1ccc(C)s1.
What is the InChIKey of (2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?
The InChIKey is WCNGJHPAXYFYEF-PORFMDCZSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8-3-4-9(20-8)5-6-12(18)16-10(7-11(14)17)13(19)15-2/h3-6,10H,7H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)/b6-5+/t10-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?
(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide has a molecular weight of 295.36 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide is sourced from PubChem (CID 58709468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).