2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione

C23H23NO3S — CID 15169481

IUPAC2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione
SMILESCCCCCCCCN1C(=O)c2ccc3c(=O)c4ccccc4sc3c2C1=O
InChIInChI=1S/C23H23NO3S/c1-2-3-4-5-6-9-14-24-22(26)16-12-13-17-20(25)15-10-7-8-11-18(15)28-21(17)19(16)23(24)27/h7-8,10-13H,2-6,9,14H2,1H3
InChIKeyOELLHDRPIWKPMT-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.37
Rot. Bonds7

About 2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione

2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione (PubChem CID 15169481) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione.

Molecular Properties

Compound Name2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione
PubChem CID15169481
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione
SMILESCCCCCCCCN1C(=O)c2ccc3c(=O)c4ccccc4sc3c2C1=O
InChIInChI=1S/C23H23NO3S/c1-2-3-4-5-6-9-14-24-22(26)16-12-13-17-20(25)15-10-7-8-11-18(15)28-21(17)19(16)23(24)27/h7-8,10-13H,2-6,9,14H2,1H3
InChIKeyOELLHDRPIWKPMT-UHFFFAOYSA-N
XLogP5.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione
CID 19879481
7,18-dihexyl-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 12662880
11,30-dihexyl-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 101445919
7,22-dihexyl-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 101144513
2-dodecyl-4-phenylisoindole-1,3-dione
CID 70429574
7,18-diheptyl-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;ethane
CID 156899689
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
16-hexyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 12696056
7-methyl-18-tridecyl-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 59566460
2,4-dihexylthioxanthen-9-one
CID 159572368
5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione
CID 102432668
2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 44549418

Frequently Asked Questions

What is the IUPAC name of 2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione?
The IUPAC name of 2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione (CID 15169481) is 2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione.
What is the SMILES notation for 2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione?
The canonical SMILES for 2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione is CCCCCCCCN1C(=O)c2ccc3c(=O)c4ccccc4sc3c2C1=O.
What is the InChIKey of 2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione?
The InChIKey is OELLHDRPIWKPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-2-3-4-5-6-9-14-24-22(26)16-12-13-17-20(25)15-10-7-8-11-18(15)28-21(17)19(16)23(24)27/h7-8,10-13H,2-6,9,14H2,1H3.
What are the key properties of 2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione?
2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione has a molecular weight of 393.51 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione is sourced from PubChem (CID 15169481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).