(E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid

C12H14BrNO3S — CID 115177350

IUPAC(E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)(CNC(=O)/C=C/C(=O)O)c1cc(Br)cs1
InChIInChI=1S/C12H14BrNO3S/c1-12(2,9-5-8(13)6-18-9)7-14-10(15)3-4-11(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)/b4-3+
InChIKeyUVASNDOLJWDWEG-ONEGZZNKSA-N
MW332.22 g/mol
LogP2.55
Rot. Bonds5

About (E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid (PubChem CID 115177350) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is (E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid
PubChem CID115177350
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name(E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)(CNC(=O)/C=C/C(=O)O)c1cc(Br)cs1
InChIInChI=1S/C12H14BrNO3S/c1-12(2,9-5-8(13)6-18-9)7-14-10(15)3-4-11(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)/b4-3+
InChIKeyUVASNDOLJWDWEG-ONEGZZNKSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.55
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

4-amino-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 115156184
4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid
CID 115123172
2-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115133068
2-(4-bromothiophen-2-yl)-1-hydrazinylpropan-2-ol
CID 82297708
3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115135077
N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]propane-1,3-diamine
CID 115197588
[3-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]oxetan-3-yl]methanol
CID 115249158
2-(4-bromothiophen-2-yl)-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine
CID 115210070
4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline
CID 115212607
4-bromo-2-tert-butylthiophene
CID 20594406
4-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]cyclohexane-1,4-diamine
CID 115149941
N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203523

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid (CID 115177350) is (E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid is CC(C)(CNC(=O)/C=C/C(=O)O)c1cc(Br)cs1.
What is the InChIKey of (E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is UVASNDOLJWDWEG-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-12(2,9-5-8(13)6-18-9)7-14-10(15)3-4-11(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)/b4-3+.
What are the key properties of (E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 332.22 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).