(E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid

C11H13NO3S — CID 115177301

IUPAC(E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCc1ccsc1CCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H13NO3S/c1-8-5-7-16-9(8)4-6-12-10(13)2-3-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,12,13)(H,14,15)/b3-2+
InChIKeyBRNNPTRNCYCXHK-NSCUHMNNSA-N
MW239.30 g/mol
LogP1.36
Rot. Bonds5

About (E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 115177301) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID115177301
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCc1ccsc1CCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H13NO3S/c1-8-5-7-16-9(8)4-6-12-10(13)2-3-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,12,13)(H,14,15)/b3-2+
InChIKeyBRNNPTRNCYCXHK-NSCUHMNNSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.36
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

2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 115164366
methyl N-[2-(3-methylthiophen-2-yl)ethyl]carbamate
CID 115190738
methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate
CID 115142589
2-(methylamino)-N-[2-(3-methylthiophen-2-yl)ethyl]acetamide
CID 115152050
4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 122008876
4-amino-N-[2-(3-methylthiophen-2-yl)ethyl]butanamide
CID 115155462
3-(methylamino)-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
CID 115153356
3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181342
N-[2-(3-methylthiophen-2-yl)ethyl]azetidine-3-carboxamide
CID 115159059
2-amino-3-methoxy-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
CID 120993978
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
2-[2-(3-methylthiophen-2-yl)ethylamino]ethanol
CID 115216347

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid (CID 115177301) is (E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid is Cc1ccsc1CCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is BRNNPTRNCYCXHK-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-5-7-16-9(8)4-6-12-10(13)2-3-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,12,13)(H,14,15)/b3-2+.
What are the key properties of (E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).