4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid

C11H13NO3S — CID 61473130

IUPAC4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCc1ccc(C(C)NC(=O)C=CC(=O)O)s1
InChIInChI=1S/C11H13NO3S/c1-7-3-4-9(16-7)8(2)12-10(13)5-6-11(14)15/h3-6,8H,1-2H3,(H,12,13)(H,14,15)
InChIKeyGMXMFAXXNXUGBY-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.87
Rot. Bonds4

About 4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid

4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 61473130) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID61473130
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCc1ccc(C(C)NC(=O)C=CC(=O)O)s1
InChIInChI=1S/C11H13NO3S/c1-7-3-4-9(16-7)8(2)12-10(13)5-6-11(14)15/h3-6,8H,1-2H3,(H,12,13)(H,14,15)
InChIKeyGMXMFAXXNXUGBY-UHFFFAOYSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.87
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

(E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid
CID 103246682
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095422
3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65223596
2,2-bis(5-methylthiophen-2-yl)acetic acid
CID 6611979
3-amino-2,2,3-trimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 65269980
N-[1-(5-chlorothiophen-2-yl)ethyl]but-2-enamide
CID 112726739
(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61476029
2-anilino-N-[1-(5-methylthiophen-2-yl)ethyl]acetamide
CID 61477645
1-(5-methylthiophen-2-yl)ethylthiourea
CID 61473975

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid (CID 61473130) is 4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid is Cc1ccc(C(C)NC(=O)C=CC(=O)O)s1.
What is the InChIKey of 4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is GMXMFAXXNXUGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7-3-4-9(16-7)8(2)12-10(13)5-6-11(14)15/h3-6,8H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid?
4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 61473130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).