(E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid

C13H16ClNO3S — CID 120693743

IUPAC(E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-3-4-5-9(13(17)18)15-12(16)8(2)10-6-7-11(14)19-10/h3-4,6-9H,5H2,1-2H3,(H,15,16)(H,17,18)/b4-3+
InChIKeyVYZRTTSOGKWANL-ONEGZZNKSA-N
MW301.80 g/mol
LogP3.04
Rot. Bonds6

About (E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid

(E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid (PubChem CID 120693743) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is (E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid
PubChem CID120693743
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name(E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-3-4-5-9(13(17)18)15-12(16)8(2)10-6-7-11(14)19-10/h3-4,6-9H,5H2,1-2H3,(H,15,16)(H,17,18)/b4-3+
InChIKeyVYZRTTSOGKWANL-ONEGZZNKSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid
CID 120535867
methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate
CID 97008635
(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid
CID 120531575
N-(1-aminohexan-2-yl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119665756
(E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid
CID 120693745
(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid
CID 120694188
(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid
CID 120692826
(E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid
CID 120693085
2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
CID 120518542
N-(2-amino-1-cyclopropylethyl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119613918
(E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid
CID 120693276
N-(3-aminopropyl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119405790

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid (CID 120693743) is (E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)C(C)c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid?
The InChIKey is VYZRTTSOGKWANL-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-3-4-5-9(13(17)18)15-12(16)8(2)10-6-7-11(14)19-10/h3-4,6-9H,5H2,1-2H3,(H,15,16)(H,17,18)/b4-3+.
What are the key properties of (E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid?
(E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid has a molecular weight of 301.80 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120693743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).