3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione

C13H14ClNO3S — CID 110583060

IUPAC3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Cl)=C(c2cccs2)C1=O
InChIInChI=1S/C13H14ClNO3S/c1-2-18-7-4-6-15-12(16)10(11(14)13(15)17)9-5-3-8-19-9/h3,5,8H,2,4,6-7H2,1H3
InChIKeyCXNIGTSQVWOWHI-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.49
Rot. Bonds6

About 3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110583060) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110583060
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Cl)=C(c2cccs2)C1=O
InChIInChI=1S/C13H14ClNO3S/c1-2-18-7-4-6-15-12(16)10(11(14)13(15)17)9-5-3-8-19-9/h3,5,8H,2,4,6-7H2,1H3
InChIKeyCXNIGTSQVWOWHI-UHFFFAOYSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553613
1-(3-ethoxypropyl)-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553635
3-chloro-1-(3-ethoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584216
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583041
1-(3-ethoxypropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553629
3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591181
3-chloro-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110580816
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553600
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591147
1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591146
1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553596

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110583060) is 3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCOCCCN1C(=O)C(Cl)=C(c2cccs2)C1=O.
What is the InChIKey of 3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is CXNIGTSQVWOWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-2-18-7-4-6-15-12(16)10(11(14)13(15)17)9-5-3-8-19-9/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of 3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 299.78 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110583060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).