3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid

C11H17NO3S — CID 82037737

IUPAC3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid
SMILESCC(CCOc1ccsc1C(=O)O)N(C)C
InChIInChI=1S/C11H17NO3S/c1-8(12(2)3)4-6-15-9-5-7-16-10(9)11(13)14/h5,7-8H,4,6H2,1-3H3,(H,13,14)
InChIKeyDQBOIUDNVBGWRK-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.17
Rot. Bonds6

About 3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid

3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid (PubChem CID 82037737) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid
PubChem CID82037737
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid
SMILESCC(CCOc1ccsc1C(=O)O)N(C)C
InChIInChI=1S/C11H17NO3S/c1-8(12(2)3)4-6-15-9-5-7-16-10(9)11(13)14/h5,7-8H,4,6H2,1-3H3,(H,13,14)
InChIKeyDQBOIUDNVBGWRK-UHFFFAOYSA-N
XLogP2.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[2-[2-[2-[2-(2-carboxythiophen-3-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thiophene-2-carboxylic acid
CID 132917329
3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid
CID 114471319
3-(3,3,3-trifluoropropoxy)thiophene-2-carboxylic acid
CID 64553522
3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid
CID 82037725
3-but-3-ynoxythiophene-2-carboxylic acid
CID 63338399
3-(2-phenylethoxy)thiophene-2-carboxylic acid
CID 55203100
3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid
CID 55201757
3-tri(propan-2-yl)silyloxythiophene-2-carboxylic acid
CID 69277085
3-(2-thiophen-2-ylethoxy)thiophene-2-carboxylic acid
CID 63774713
3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336043
3-(3-methylbut-2-enoxy)thiophene-2-carboxylic acid
CID 63338354
3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid
CID 63338401

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid (CID 82037737) is 3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid is CC(CCOc1ccsc1C(=O)O)N(C)C.
What is the InChIKey of 3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid?
The InChIKey is DQBOIUDNVBGWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8(12(2)3)4-6-15-9-5-7-16-10(9)11(13)14/h5,7-8H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid?
3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 82037737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).