(E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid

C16H17NO3S — CID 120693442

IUPAC(E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1csc2ccccc12)C(=O)O
InChIInChI=1S/C16H17NO3S/c1-2-3-7-13(16(19)20)17-15(18)9-11-10-21-14-8-5-4-6-12(11)14/h2-6,8,10,13H,7,9H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyUERORRJCEPTECG-NSCUHMNNSA-N
MW303.38 g/mol
LogP2.98
Rot. Bonds6

About (E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid (PubChem CID 120693442) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is (E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid
PubChem CID120693442
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name(E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1csc2ccccc12)C(=O)O
InChIInChI=1S/C16H17NO3S/c1-2-3-7-13(16(19)20)17-15(18)9-11-10-21-14-8-5-4-6-12(11)14/h2-6,8,10,13H,7,9H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyUERORRJCEPTECG-NSCUHMNNSA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.98
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

(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
(E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid
CID 120692896
(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120694231
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
CID 115256146
(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
CID 120692449
(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693330
(E)-2-[(2-imidazo[1,2-a]pyridin-2-ylacetyl)amino]hex-4-enoic acid
CID 120693374
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300
2-(1-benzothiophen-3-ylmethylamino)-N-propan-2-ylacetamide
CID 60704968
3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
CID 160577341

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid (CID 120693442) is (E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)Cc1csc2ccccc12)C(=O)O.
What is the InChIKey of (E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid?
The InChIKey is UERORRJCEPTECG-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-3-7-13(16(19)20)17-15(18)9-11-10-21-14-8-5-4-6-12(11)14/h2-6,8,10,13H,7,9H2,1H3,(H,17,18)(H,19,20)/b3-2+.
What are the key properties of (E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid has a molecular weight of 303.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).