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

C18H17ClN2O3S — CID 110590910

IUPAC3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2cccs2)C1=O
InChIInChI=1S/C18H17ClN2O3S/c1-11-5-6-12(19)10-13(11)20-16-15(14-4-3-9-25-14)17(22)21(18(16)23)7-8-24-2/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyRFWKQMYPHYUZKA-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.55
Rot. Bonds6

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

3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590910) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590910
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2cccs2)C1=O
InChIInChI=1S/C18H17ClN2O3S/c1-11-5-6-12(19)10-13(11)20-16-15(14-4-3-9-25-14)17(22)21(18(16)23)7-8-24-2/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyRFWKQMYPHYUZKA-UHFFFAOYSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590910) is 3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione is COCCN1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2cccs2)C1=O.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is RFWKQMYPHYUZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-11-5-6-12(19)10-13(11)20-16-15(14-4-3-9-25-14)17(22)21(18(16)23)7-8-24-2/h3-6,9-10,20H,7-8H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 376.87 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).