3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione

C14H16N2O3S — CID 110553563

IUPAC3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2cccs2)=C(N(C)CCO)C1=O
InChIInChI=1S/C14H16N2O3S/c1-3-6-16-13(18)11(10-5-4-9-20-10)12(14(16)19)15(2)7-8-17/h3-5,9,17H,1,6-8H2,2H3
InChIKeyZDNBTSKWUSERNW-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.94
Rot. Bonds6

About 3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione

3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553563) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553563
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2cccs2)=C(N(C)CCO)C1=O
InChIInChI=1S/C14H16N2O3S/c1-3-6-16-13(18)11(10-5-4-9-20-10)12(14(16)19)15(2)7-8-17/h3-5,9,17H,1,6-8H2,2H3
InChIKeyZDNBTSKWUSERNW-UHFFFAOYSA-N
XLogP0.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxyethyl(methyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552383
1-(3-ethoxypropyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553635
3-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552737
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552260
3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551974
1-(3,4-diethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555155
1-(2,5-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554271
3-(3,5-dimethoxyanilino)-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591112
3-[benzyl(methyl)amino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552926
1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110591128
2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 132564005
1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552896

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553563) is 3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione is C=CCN1C(=O)C(c2cccs2)=C(N(C)CCO)C1=O.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ZDNBTSKWUSERNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-6-16-13(18)11(10-5-4-9-20-10)12(14(16)19)15(2)7-8-17/h3-5,9,17H,1,6-8H2,2H3.
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione?
3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 292.36 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).