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

C20H21ClN2O3S — CID 110590935

IUPAC3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1c(Cl)cccc1NC1=C(c2cccs2)C(=O)N(CCOC(C)C)C1=O
InChIInChI=1S/C20H21ClN2O3S/c1-12(2)26-10-9-23-19(24)17(16-8-5-11-27-16)18(20(23)25)22-15-7-4-6-14(21)13(15)3/h4-8,11-12,22H,9-10H2,1-3H3
InChIKeyBVAJASPNSRUKME-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.33
Rot. Bonds7

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

3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590935) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590935
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1c(Cl)cccc1NC1=C(c2cccs2)C(=O)N(CCOC(C)C)C1=O
InChIInChI=1S/C20H21ClN2O3S/c1-12(2)26-10-9-23-19(24)17(16-8-5-11-27-16)18(20(23)25)22-15-7-4-6-14(21)13(15)3/h4-8,11-12,22H,9-10H2,1-3H3
InChIKeyBVAJASPNSRUKME-UHFFFAOYSA-N
XLogP4.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594589
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587918
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590910
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590575
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110588965
N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596461
3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110591468
3-(N-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553114
3-(2,5-dimethoxyanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590913
3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590701
3-(3,5-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591246
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590452

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590935) is 3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1c(Cl)cccc1NC1=C(c2cccs2)C(=O)N(CCOC(C)C)C1=O.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is BVAJASPNSRUKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-12(2)26-10-9-23-19(24)17(16-8-5-11-27-16)18(20(23)25)22-15-7-4-6-14(21)13(15)3/h4-8,11-12,22H,9-10H2,1-3H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 404.92 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).