3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid

C11H12ClNO3S — CID 55049541

IUPAC3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CC(=O)O
InChIInChI=1S/C11H12ClNO3S/c1-2-5-13(10(14)6-11(15)16)7-8-3-4-9(12)17-8/h2-4H,1,5-7H2,(H,15,16)
InChIKeyZTZFWNVYVZPABB-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.39
Rot. Bonds6

About 3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid

3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid (PubChem CID 55049541) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
PubChem CID55049541
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CC(=O)O
InChIInChI=1S/C11H12ClNO3S/c1-2-5-13(10(14)6-11(15)16)7-8-3-4-9(12)17-8/h2-4H,1,5-7H2,(H,15,16)
InChIKeyZTZFWNVYVZPABB-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617
5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934239
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-prop-2-enylpentanamide
CID 79198711
N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide
CID 54869490
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide
CID 81075391
6-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylhexanamide
CID 54869456
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
N-[(5-chlorothiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)amino]-N-prop-2-enylacetamide
CID 9108589
4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672288

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid (CID 55049541) is 3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid is C=CCN(Cc1ccc(Cl)s1)C(=O)CC(=O)O.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid?
The InChIKey is ZTZFWNVYVZPABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-2-5-13(10(14)6-11(15)16)7-8-3-4-9(12)17-8/h2-4H,1,5-7H2,(H,15,16).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid?
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid has a molecular weight of 273.74 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid is sourced from PubChem (CID 55049541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).