3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid

C15H22N2O3S — CID 76917849

IUPAC3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCN(CC(=O)N(C)C)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C15H22N2O3S/c1-4-8-17(11-14(18)16(2)3)10-13-12(7-9-21-13)5-6-15(19)20/h5-7,9H,4,8,10-11H2,1-3H3,(H,19,20)
InChIKeyQOYYKPLGRXKJQE-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.15
Rot. Bonds8

About 3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76917849) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76917849
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCN(CC(=O)N(C)C)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C15H22N2O3S/c1-4-8-17(11-14(18)16(2)3)10-13-12(7-9-21-13)5-6-15(19)20/h5-7,9H,4,8,10-11H2,1-3H3,(H,19,20)
InChIKeyQOYYKPLGRXKJQE-UHFFFAOYSA-N
XLogP2.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917676
3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918041
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917875
3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918086
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069
3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
3-[2-[[2-cyanoethyl(propan-2-yl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917938
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918369
3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917718

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76917849) is 3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid is CCCN(CC(=O)N(C)C)Cc1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is QOYYKPLGRXKJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-8-17(11-14(18)16(2)3)10-13-12(7-9-21-13)5-6-15(19)20/h5-7,9H,4,8,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76917849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).