1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C19H20N2O2S — CID 110552896

IUPAC1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2cccs2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C19H20N2O2S/c1-3-4-12-21-18(22)16(15-11-8-13-24-15)17(19(21)23)20(2)14-9-6-5-7-10-14/h5-11,13H,3-4,12H2,1-2H3
InChIKeyNVPGTDDIDLVDHU-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.76
Rot. Bonds6

About 1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552896) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552896
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2cccs2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C19H20N2O2S/c1-3-4-12-21-18(22)16(15-11-8-13-24-15)17(19(21)23)20(2)14-9-6-5-7-10-14/h5-11,13H,3-4,12H2,1-2H3
InChIKeyNVPGTDDIDLVDHU-UHFFFAOYSA-N
XLogP3.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552896) is 1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCCCN1C(=O)C(c2cccs2)=C(N(C)c2ccccc2)C1=O.
What is the InChIKey of 1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is NVPGTDDIDLVDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-3-4-12-21-18(22)16(15-11-8-13-24-15)17(19(21)23)20(2)14-9-6-5-7-10-14/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 340.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).