3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid

C11H12ClNO3S — CID 43360973

IUPAC3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1ccc(Cl)s1
InChIInChI=1S/C11H12ClNO3S/c1-7(6-11(15)16)13-10(14)5-3-8-2-4-9(12)17-8/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)/b5-3+
InChIKeyVCIFIYZDVMTRPJ-HWKANZROSA-N
MW273.74 g/mol
LogP2.39
Rot. Bonds5

About 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid

3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43360973) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID43360973
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1ccc(Cl)s1
InChIInChI=1S/C11H12ClNO3S/c1-7(6-11(15)16)13-10(14)5-3-8-2-4-9(12)17-8/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)/b5-3+
InChIKeyVCIFIYZDVMTRPJ-HWKANZROSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.39
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

4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103152383
2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid
CID 76882179
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
(E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
CID 102673587
(E)-3-(5-chlorothiophen-2-yl)-N-[1-(4-ethoxyphenyl)ethyl]prop-2-enamide
CID 24612777
methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 113358679
(E)-N-(2-bromoprop-2-enyl)-3-(5-chlorothiophen-2-yl)prop-2-enamide
CID 115594447
(E)-3-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43394522
2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288197
3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide
CID 79194152
2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 79266481
(E)-3-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 24608482

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid (CID 43360973) is 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)/C=C/c1ccc(Cl)s1.
What is the InChIKey of 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is VCIFIYZDVMTRPJ-HWKANZROSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-7(6-11(15)16)13-10(14)5-3-8-2-4-9(12)17-8/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)/b5-3+.
What are the key properties of 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid?
3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 273.74 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43360973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).