3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid

C15H26N2O2S — CID 102994765

IUPAC3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCCN(CC)CCCN(CC)Cc1ccsc1C(=O)O
InChIInChI=1S/C15H26N2O2S/c1-4-16(5-2)9-7-10-17(6-3)12-13-8-11-20-14(13)15(18)19/h8,11H,4-7,9-10,12H2,1-3H3,(H,18,19)
InChIKeyZZTRGMXGWMKDKM-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.00
Rot. Bonds10

About 3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid

3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 102994765) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID102994765
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCCN(CC)CCCN(CC)Cc1ccsc1C(=O)O
InChIInChI=1S/C15H26N2O2S/c1-4-16(5-2)9-7-10-17(6-3)12-13-8-11-20-14(13)15(18)19/h8,11H,4-7,9-10,12H2,1-3H3,(H,18,19)
InChIKeyZZTRGMXGWMKDKM-UHFFFAOYSA-N
XLogP3.00
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 55246483
3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid
CID 64585013
3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid
CID 55246285
3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 55245326
3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid
CID 63641107
3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640914
3-[[2-[ethyl(methyl)amino]ethylamino]methyl]thiophene-2-carboxylic acid
CID 103249183
3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 55244181
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
3-(2-ethoxyethoxymethyl)thiophene-2-carboxylic acid
CID 63641034

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid (CID 102994765) is 3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid is CCN(CC)CCCN(CC)Cc1ccsc1C(=O)O.
What is the InChIKey of 3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ZZTRGMXGWMKDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-4-16(5-2)9-7-10-17(6-3)12-13-8-11-20-14(13)15(18)19/h8,11H,4-7,9-10,12H2,1-3H3,(H,18,19).
What are the key properties of 3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid?
3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 298.45 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 102994765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).