4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid

C10H13NO2S — CID 170495337

IUPAC4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid
SMILESCNCCC=Cc1csc(C(=O)O)c1
InChIInChI=1S/C10H13NO2S/c1-11-5-3-2-4-8-6-9(10(12)13)14-7-8/h2,4,6-7,11H,3,5H2,1H3,(H,12,13)
InChIKeyJCBCJPYMQXJTBV-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.07
Rot. Bonds5

About 4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid

4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid (PubChem CID 170495337) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid
PubChem CID170495337
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid
SMILESCNCCC=Cc1csc(C(=O)O)c1
InChIInChI=1S/C10H13NO2S/c1-11-5-3-2-4-8-6-9(10(12)13)14-7-8/h2,4,6-7,11H,3,5H2,1H3,(H,12,13)
InChIKeyJCBCJPYMQXJTBV-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate
CID 170488502
N-[4-(5-acetylthiophen-3-yl)but-3-enyl]acetamide
CID 170488258
2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496278
1-[4-(4-aminobut-1-enyl)thiophen-2-yl]ethanone
CID 170486563
5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid
CID 170495505
6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid
CID 170496678
2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid
CID 170496138
5-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170495822
4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
CID 170496649
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate
CID 169461595
4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496648

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid (CID 170495337) is 4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid is CNCCC=Cc1csc(C(=O)O)c1.
What is the InChIKey of 4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid?
The InChIKey is JCBCJPYMQXJTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-11-5-3-2-4-8-6-9(10(12)13)14-7-8/h2,4,6-7,11H,3,5H2,1H3,(H,12,13).
What are the key properties of 4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid?
4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid has a molecular weight of 211.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 170495337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).