5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

C14H20N2O3S — CID 63175273

IUPAC5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESCCN(CC)C1CCN(C(=O)c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C14H20N2O3S/c1-3-15(4-2)10-7-8-16(9-10)13(17)11-5-6-12(20-11)14(18)19/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,19)
InChIKeyOJHFDXYRTNUBKI-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.00
Rot. Bonds5

About 5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid (PubChem CID 63175273) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
PubChem CID63175273
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESCCN(CC)C1CCN(C(=O)c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C14H20N2O3S/c1-3-15(4-2)10-7-8-16(9-10)13(17)11-5-6-12(20-11)14(18)19/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,19)
InChIKeyOJHFDXYRTNUBKI-UHFFFAOYSA-N
XLogP2.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63175231
4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175319
5-(4-methylpiperidine-1-carbonyl)thiophene-2-carboxylic acid
CID 43414439
5-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)thiophene-2-carboxylic acid
CID 79169988
[3-(diethylamino)pyrrolidin-1-yl]-(4-sulfanylphenyl)methanone
CID 107029366
5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid
CID 119186671
(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 110440237
5-(4-ethyl-3-methylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 63614567
2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetic acid
CID 63175274
5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxylic acid
CID 106670963
N-cyclopropyl-5-methyl-N-[(3R)-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 97071473
5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 124701503

Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid (CID 63175273) is 5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid is CCN(CC)C1CCN(C(=O)c2ccc(C(=O)O)s2)C1.
What is the InChIKey of 5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is OJHFDXYRTNUBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-15(4-2)10-7-8-16(9-10)13(17)11-5-6-12(20-11)14(18)19/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,19).
What are the key properties of 5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63175273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).