(E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid

C9H11NO2S — CID 115236946

IUPAC(E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid
SMILESCc1ccsc1NC/C=C/C(=O)O
InChIInChI=1S/C9H11NO2S/c1-7-4-6-13-9(7)10-5-2-3-8(11)12/h2-4,6,10H,5H2,1H3,(H,11,12)/b3-2+
InChIKeyQRRBYGCHXCGYMW-NSCUHMNNSA-N
MW197.26 g/mol
LogP2.11
Rot. Bonds4

About (E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid

(E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid (PubChem CID 115236946) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid
PubChem CID115236946
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid
SMILESCc1ccsc1NC/C=C/C(=O)O
InChIInChI=1S/C9H11NO2S/c1-7-4-6-13-9(7)10-5-2-3-8(11)12/h2-4,6,10H,5H2,1H3,(H,11,12)/b3-2+
InChIKeyQRRBYGCHXCGYMW-NSCUHMNNSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.11
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-(2-methylanilino)but-2-enoic acid
CID 103234975
methyl 2-[(3-methylthiophen-2-yl)amino]acetate
CID 115232729
(E)-4-(2,3-dimethylanilino)but-2-enoic acid
CID 103234805
N-(3-methylthiophen-2-yl)-3-oxobutanamide
CID 115176235
ethyl 2-[(3-methylthiophen-2-yl)amino]acetate
CID 115257254
(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid
CID 103232295
(E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid
CID 103259343
(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
CID 103257592
2-(methylamino)-N-(3-methylthiophen-2-yl)acetamide
CID 115151897
(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid
CID 103243627
2-[(3-methylthiophen-2-yl)amino]ethanethiol
CID 115223746
ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate
CID 115138478

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid (CID 115236946) is (E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid is Cc1ccsc1NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid?
The InChIKey is QRRBYGCHXCGYMW-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-7-4-6-13-9(7)10-5-2-3-8(11)12/h2-4,6,10H,5H2,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid?
(E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid has a molecular weight of 197.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 115236946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).