4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione

C19H15N3O4S — CID 59951292

IUPAC4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione
SMILESCOCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=S
InChIInChI=1S/C19H15N3O4S/c1-26-7-6-22-18(25)12-13(19(22)27)15(21)11-10(14(12)20)16(23)8-4-2-3-5-9(8)17(11)24/h2-5H,6-7,20-21H2,1H3
InChIKeyDPWKROOSMGAFSS-UHFFFAOYSA-N
MW381.41 g/mol
LogP1.44
Rot. Bonds3

About 4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione

4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione (PubChem CID 59951292) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione.

Molecular Properties

Compound Name4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione
PubChem CID59951292
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione
SMILESCOCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=S
InChIInChI=1S/C19H15N3O4S/c1-26-7-6-22-18(25)12-13(19(22)27)15(21)11-10(14(12)20)16(23)8-4-2-3-5-9(8)17(11)24/h2-5H,6-7,20-21H2,1H3
InChIKeyDPWKROOSMGAFSS-UHFFFAOYSA-N
XLogP1.44
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 122535931
4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 22008094
4,11-diamino-2-[3-(diethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 1427689
3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate
CID 58556739
4,11-diamino-2-(3-octan-3-yloxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 57086679
4,11-diamino-2-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 58425913
4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 91528901
2-ethyl-3-(2-methoxyethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 666226
4,11-diamino-2-[1-[2-[1-[2-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propoxy]propan-2-yloxy]ethoxy]propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 58425908
4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane
CID 158072742
2-(2-methoxyethyl)-N,N-dimethyl-1-oxoisoquinoline-3-carboxamide
CID 171997190
4,11-diamino-2-[1-(1-nonadecoxypropan-2-yloxy)propan-2-yl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 58425930

Frequently Asked Questions

What is the IUPAC name of 4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione?
The IUPAC name of 4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione (CID 59951292) is 4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione.
What is the SMILES notation for 4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione?
The canonical SMILES for 4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione is COCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=S.
What is the InChIKey of 4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione?
The InChIKey is DPWKROOSMGAFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-26-7-6-22-18(25)12-13(19(22)27)15(21)11-10(14(12)20)16(23)8-4-2-3-5-9(8)17(11)24/h2-5H,6-7,20-21H2,1H3.
What are the key properties of 4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione?
4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione has a molecular weight of 381.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diamino-2-(2-methoxyethyl)-3-sulfanylidenenaphtho[3,2-f]isoindole-1,5,10-trione is sourced from PubChem (CID 59951292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).