(Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid

C10H13NO2S — CID 103237384

IUPAC(Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1cccs1
InChIInChI=1S/C10H13NO2S/c1-8(5-10(12)13)6-11-7-9-3-2-4-14-9/h2-5,11H,6-7H2,1H3,(H,12,13)/b8-5-
InChIKeyBJKKQWAPMNCIRX-YVMONPNESA-N
MW211.29 g/mol
LogP1.87
Rot. Bonds5

About (Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid

(Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid (PubChem CID 103237384) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid
PubChem CID103237384
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1cccs1
InChIInChI=1S/C10H13NO2S/c1-8(5-10(12)13)6-11-7-9-3-2-4-14-9/h2-5,11H,6-7H2,1H3,(H,12,13)/b8-5-
InChIKeyBJKKQWAPMNCIRX-YVMONPNESA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.87
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

(Z)-3-chloro-2-methyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine
CID 106437449
2-methyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine
CID 60690026
(E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid
CID 103238692
3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid
CID 76974991
N-benzyl-2-(thiophen-2-ylmethylamino)acetamide
CID 43242498
3-methyl-N-(thiophen-2-ylmethyl)but-2-en-1-amine
CID 54396811
2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001579
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid
CID 103242297
N-(2,6-diethylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 2455483
2-(azetidin-3-ylidene)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 116679495
2-[5-[(thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82894113
3-(thiophen-2-ylmethylamino)butanoic acid
CID 43536918

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid (CID 103237384) is (Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid is C/C(=C/C(=O)O)CNCc1cccs1.
What is the InChIKey of (Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid?
The InChIKey is BJKKQWAPMNCIRX-YVMONPNESA-N. The full InChI is InChI=1S/C10H13NO2S/c1-8(5-10(12)13)6-11-7-9-3-2-4-14-9/h2-5,11H,6-7H2,1H3,(H,12,13)/b8-5-.
What are the key properties of (Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid?
(Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid has a molecular weight of 211.29 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 103237384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).