4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid

C10H12BrNO2S — CID 103254800

IUPAC4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid
SMILESCC(=CCNCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H12BrNO2S/c1-7(10(13)14)2-3-12-5-9-4-8(11)6-15-9/h2,4,6,12H,3,5H2,1H3,(H,13,14)
InChIKeyAYANRICXHMABRV-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.63
Rot. Bonds5

About 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid

4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid (PubChem CID 103254800) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid
PubChem CID103254800
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid
SMILESCC(=CCNCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H12BrNO2S/c1-7(10(13)14)2-3-12-5-9-4-8(11)6-15-9/h2,4,6,12H,3,5H2,1H3,(H,13,14)
InChIKeyAYANRICXHMABRV-UHFFFAOYSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid
CID 103243938
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 115220747
2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid
CID 65263735
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
3-[(4-bromothiophen-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60926272
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
CID 23548634
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
CID 103492011
(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491693
3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 60762193
2-[(4-bromothiophen-2-yl)methylamino]-N-carbamoylacetamide
CID 60975413

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid (CID 103254800) is 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid is CC(=CCNCc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid?
The InChIKey is AYANRICXHMABRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-7(10(13)14)2-3-12-5-9-4-8(11)6-15-9/h2,4,6,12H,3,5H2,1H3,(H,13,14).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid?
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid has a molecular weight of 290.18 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103254800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).