3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid

C13H21NO3S — CID 82037725

IUPAC3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid
SMILESCCN(CC)CC(C)COc1ccsc1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-4-14(5-2)8-10(3)9-17-11-6-7-18-12(11)13(15)16/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyXPORKXVOQZHZKQ-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.80
Rot. Bonds8

About 3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid

3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid (PubChem CID 82037725) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid
PubChem CID82037725
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid
SMILESCCN(CC)CC(C)COc1ccsc1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-4-14(5-2)8-10(3)9-17-11-6-7-18-12(11)13(15)16/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyXPORKXVOQZHZKQ-UHFFFAOYSA-N
XLogP2.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid (CID 82037725) is 3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid is CCN(CC)CC(C)COc1ccsc1C(=O)O.
What is the InChIKey of 3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid?
The InChIKey is XPORKXVOQZHZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-14(5-2)8-10(3)9-17-11-6-7-18-12(11)13(15)16/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid?
3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 82037725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).