1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione

C24H24N2O2S2 — CID 102272915

IUPAC1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
SMILESCc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)N(c3ccc(N)cc3)C2=O)c1C
InChIInChI=1S/C24H24N2O2S2/c1-11-13(3)29-15(5)19(11)21-22(20-12(2)14(4)30-16(20)6)24(28)26(23(21)27)18-9-7-17(25)8-10-18/h7-10H,25H2,1-6H3
InChIKeySFEASDJCQKPXLP-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.73
Rot. Bonds3

About 1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione

1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione (PubChem CID 102272915) has the molecular formula C24H24N2O2S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
PubChem CID102272915
Molecular FormulaC24H24N2O2S2
Molecular Weight436.60 g/mol
Exact Mass436.13
IUPAC Name1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
SMILESCc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)N(c3ccc(N)cc3)C2=O)c1C
InChIInChI=1S/C24H24N2O2S2/c1-11-13(3)29-15(5)19(11)21-22(20-12(2)14(4)30-16(20)6)24(28)26(23(21)27)18-9-7-17(25)8-10-18/h7-10H,25H2,1-6H3
InChIKeySFEASDJCQKPXLP-UHFFFAOYSA-N
XLogP5.73
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione
CID 154274097
2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione
CID 10447388
1-[9-(4-methoxyphenyl)carbazol-1-yl]-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
CID 102498415
3-(4-aminophenyl)-1-methylimidazolidine-2,4-dione
CID 58896389
1-(9-benzylcarbazol-1-yl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
CID 102498412
(5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one
CID 11993977
4-imino-2,3-dimethyl-6-phenylthieno[2,3-b]pyrrol-5-one
CID 22333377
2-(4-hydroxyphenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430852
CID 159296876
CID 159296876
3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
CID 11772955
(1S,2R,6S,7R)-4-(4-aminophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7123151
(15S,19S)-17-(4-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6989826

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione (CID 102272915) is 1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione is Cc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)N(c3ccc(N)cc3)C2=O)c1C.
What is the InChIKey of 1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
The InChIKey is SFEASDJCQKPXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S2/c1-11-13(3)29-15(5)19(11)21-22(20-12(2)14(4)30-16(20)6)24(28)26(23(21)27)18-9-7-17(25)8-10-18/h7-10H,25H2,1-6H3.
What are the key properties of 1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione?
1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione has a molecular weight of 436.60 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 102272915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).