4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid

C10H13NO2S — CID 76940528

IUPAC4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)Cc1ccsc1
InChIInChI=1S/C10H13NO2S/c1-11(5-2-3-10(12)13)7-9-4-6-14-8-9/h2-4,6,8H,5,7H2,1H3,(H,12,13)
InChIKeyWMHKYLGSZBXQIF-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.82
Rot. Bonds5

About 4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid

4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid (PubChem CID 76940528) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
PubChem CID76940528
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)Cc1ccsc1
InChIInChI=1S/C10H13NO2S/c1-11(5-2-3-10(12)13)7-9-4-6-14-8-9/h2-4,6,8H,5,7H2,1H3,(H,12,13)
InChIKeyWMHKYLGSZBXQIF-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940728
(E)-4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 62342528
3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid
CID 79889953
(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
CID 62341552
(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
CID 115237200
3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908228
3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908263
3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986769
2-[methyl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 43528522
1-[methyl(thiophen-3-ylmethyl)amino]-3-phenylpropan-2-one
CID 62053360
2-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61328793
N,2,2-trimethyl-N-(thiophen-3-ylmethyl)propanamide
CID 39966816

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid?
The IUPAC name of 4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid (CID 76940528) is 4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid is CN(CC=CC(=O)O)Cc1ccsc1.
What is the InChIKey of 4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid?
The InChIKey is WMHKYLGSZBXQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-11(5-2-3-10(12)13)7-9-4-6-14-8-9/h2-4,6,8H,5,7H2,1H3,(H,12,13).
What are the key properties of 4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid?
4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid has a molecular weight of 211.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid is sourced from PubChem (CID 76940528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).