1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

C21H23N3O3S — CID 110553380

IUPAC1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccccc1CN1C(=O)C(c2cccs2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C21H23N3O3S/c1-22-9-11-23(12-10-22)19-18(17-8-5-13-28-17)20(25)24(21(19)26)14-15-6-3-4-7-16(15)27-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyCGJVZXKHXYJTCX-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.28
Rot. Bonds5

About 1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553380) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553380
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccccc1CN1C(=O)C(c2cccs2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C21H23N3O3S/c1-22-9-11-23(12-10-22)19-18(17-8-5-13-28-17)20(25)24(21(19)26)14-15-6-3-4-7-16(15)27-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyCGJVZXKHXYJTCX-UHFFFAOYSA-N
XLogP2.28
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578881
3-(4-methylpiperazin-1-yl)-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553444
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552431
3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554932
1-(2-methoxyethyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553048
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553053
1-propyl-3-(4-pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552922
3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552543
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110578882
1-(pyridin-4-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552768
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552408
1-(2-morpholin-4-ylethyl)-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553661

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553380) is 1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccccc1CN1C(=O)C(c2cccs2)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is CGJVZXKHXYJTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-22-9-11-23(12-10-22)19-18(17-8-5-13-28-17)20(25)24(21(19)26)14-15-6-3-4-7-16(15)27-2/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 397.50 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).