5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione

C22H19NO2S — CID 102432668

IUPAC5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCN1C(=O)c2c(-c3ccccc3)sc(-c3ccccc3)c2C1=O
InChIInChI=1S/C22H19NO2S/c1-2-3-14-23-21(24)17-18(22(23)25)20(16-12-8-5-9-13-16)26-19(17)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3
InChIKeyHMGFULRECDOYET-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.48
Rot. Bonds5

About 5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione

5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 102432668) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID102432668
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCN1C(=O)c2c(-c3ccccc3)sc(-c3ccccc3)c2C1=O
InChIInChI=1S/C22H19NO2S/c1-2-3-14-23-21(24)17-18(22(23)25)20(16-12-8-5-9-13-16)26-19(17)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3
InChIKeyHMGFULRECDOYET-UHFFFAOYSA-N
XLogP5.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-4-phenylisoindole-1,3-dione
CID 70429574
7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 102107213
4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
CID 58822027
1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 71273443
5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
CID 139258109
5-butyl-1,3-di(propan-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 155653826
ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534436
1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 123579224
1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 69145630
3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560237
11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 134850974
1-nonyl-7-phenylindole-2,3-dione
CID 508422

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione (CID 102432668) is 5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione is CCCCN1C(=O)c2c(-c3ccccc3)sc(-c3ccccc3)c2C1=O.
What is the InChIKey of 5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is HMGFULRECDOYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-2-3-14-23-21(24)17-18(22(23)25)20(16-12-8-5-9-13-16)26-19(17)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3.
What are the key properties of 5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione?
5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 361.47 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 102432668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).