5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid

C10H13NO4S — CID 103240357

IUPAC5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCOC(=O)CCNCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H13NO4S/c1-15-9(12)4-5-11-6-7-2-3-8(16-7)10(13)14/h2-3,11H,4-6H2,1H3,(H,13,14)
InChIKeyUSSVEXYUEQYMNC-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.10
Rot. Bonds6

About 5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid

5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103240357) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID103240357
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCOC(=O)CCNCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H13NO4S/c1-15-9(12)4-5-11-6-7-2-3-8(16-7)10(13)14/h2-3,11H,4-6H2,1H3,(H,13,14)
InChIKeyUSSVEXYUEQYMNC-UHFFFAOYSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate
CID 43139690
5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103242041
5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
CID 103254166
5-[(methoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254308
5-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]thiophene-2-carboxylic acid
CID 103249681
5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid
CID 103266554
methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate
CID 60782313
methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate
CID 60694442
5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103264674
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103237529
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 20890227
5-[(2-piperidin-1-ylethylamino)methyl]thiophene-2-carboxylic acid
CID 103244365

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid (CID 103240357) is 5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid is COC(=O)CCNCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is USSVEXYUEQYMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-15-9(12)4-5-11-6-7-2-3-8(16-7)10(13)14/h2-3,11H,4-6H2,1H3,(H,13,14).
What are the key properties of 5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 243.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103240357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).