3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid

C9H10ClNO3S — CID 104889314

IUPAC3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C9H10ClNO3S/c10-7-2-1-6(15-7)3-4-11-8(12)5-9(13)14/h1-2H,3-5H2,(H,11,12)(H,13,14)
InChIKeyYEWWSYMRHSEPAD-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.53
Rot. Bonds5

About 3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid

3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid (PubChem CID 104889314) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
PubChem CID104889314
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C9H10ClNO3S/c10-7-2-1-6(15-7)3-4-11-8(12)5-9(13)14/h1-2H,3-5H2,(H,11,12)(H,13,14)
InChIKeyYEWWSYMRHSEPAD-UHFFFAOYSA-N
XLogP1.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(5-chlorothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 103925944
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]acetamide;hydrochloride
CID 119296190
2-[[2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 106039693
(3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide
CID 106041277
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735855
2-[1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 106032552
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119950206
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111536745
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 114140580
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylbutanamide
CID 114140578

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid (CID 104889314) is 3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid is O=C(O)CC(=O)NCCc1ccc(Cl)s1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid?
The InChIKey is YEWWSYMRHSEPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c10-7-2-1-6(15-7)3-4-11-8(12)5-9(13)14/h1-2H,3-5H2,(H,11,12)(H,13,14).
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid?
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid has a molecular weight of 247.70 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 104889314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).