1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione

C21H31Br2NO2S — CID 90363217

IUPAC1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCC(CCCCCCC)N1C(=O)c2c(Br)sc(Br)c2C1=O
InChIInChI=1S/C21H31Br2NO2S/c1-3-5-7-9-11-13-15(14-12-10-8-6-4-2)24-20(25)16-17(21(24)26)19(23)27-18(16)22/h15H,3-14H2,1-2H3
InChIKeyIEUUXFBVMGDNTG-UHFFFAOYSA-N
MW521.36 g/mol
LogP7.96
Rot. Bonds13

About 1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione

1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 90363217) has the molecular formula C21H31Br2NO2S and a molecular weight of 521.36 g/mol. Its IUPAC name is 1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID90363217
Molecular FormulaC21H31Br2NO2S
Molecular Weight521.36 g/mol
Exact Mass519.04
IUPAC Name1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCC(CCCCCCC)N1C(=O)c2c(Br)sc(Br)c2C1=O
InChIInChI=1S/C21H31Br2NO2S/c1-3-5-7-9-11-13-15(14-12-10-8-6-4-2)24-20(25)16-17(21(24)26)19(23)27-18(16)22/h15H,3-14H2,1-2H3
InChIKeyIEUUXFBVMGDNTG-UHFFFAOYSA-N
XLogP7.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.36
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-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 89181162
7,22-di(pentadecan-8-yl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 59660947
1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione
CID 132965993
2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
(5R)-5-ethyl-3-hexadecan-8-ylimidazolidine-2,4-dione
CID 167278979
11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 140677752
7-tridecan-7-yl-18-undecyl-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 122391672
2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 101499926
1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione
CID 58401218
2,5-dibromo-3,4-didecylthiophene
CID 59856343
2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-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-decaen-7-yl)acetaldehyde
CID 23642473

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione (CID 90363217) is 1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCC(CCCCCCC)N1C(=O)c2c(Br)sc(Br)c2C1=O.
What is the InChIKey of 1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is IEUUXFBVMGDNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Br2NO2S/c1-3-5-7-9-11-13-15(14-12-10-8-6-4-2)24-20(25)16-17(21(24)26)19(23)27-18(16)22/h15H,3-14H2,1-2H3.
What are the key properties of 1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione?
1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 521.36 g/mol, XLogP of 7.96, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 90363217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).