6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine

C26H35FN4O4S — CID 18699120

IUPAC6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCOCC)c(Sc3ccccc3N)c(F)c(OCCCCOCC)c21
InChIInChI=1S/C26H35FN4O4S/c1-3-32-13-7-9-15-34-22-19-20(26(30)31-25(19)29)23(35-16-10-8-14-33-4-2)24(21(22)27)36-18-12-6-5-11-17(18)28/h5-6,11-12H,3-4,7-10,13-16,28H2,1-2H3,(H3,29,30,31)
InChIKeyFPEXIRWOJQEKEY-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.99
Rot. Bonds16

About 6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine

6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine (PubChem CID 18699120) has the molecular formula C26H35FN4O4S and a molecular weight of 518.66 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine
PubChem CID18699120
Molecular FormulaC26H35FN4O4S
Molecular Weight518.66 g/mol
Exact Mass518.24
IUPAC Name6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCCOCC)c(Sc3ccccc3N)c(F)c(OCCCCOCC)c21
InChIInChI=1S/C26H35FN4O4S/c1-3-32-13-7-9-15-34-22-19-20(26(30)31-25(19)29)23(35-16-10-8-14-33-4-2)24(21(22)27)36-18-12-6-5-11-17(18)28/h5-6,11-12H,3-4,7-10,13-16,28H2,1-2H3,(H3,29,30,31)
InChIKeyFPEXIRWOJQEKEY-UHFFFAOYSA-N
XLogP4.99
TPSA125.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine (CID 18699120) is 6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCCCCOCC)c(Sc3ccccc3N)c(F)c(OCCCCOCC)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine?
The InChIKey is FPEXIRWOJQEKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O4S/c1-3-32-13-7-9-15-34-22-19-20(26(30)31-25(19)29)23(35-16-10-8-14-33-4-2)24(21(22)27)36-18-12-6-5-11-17(18)28/h5-6,11-12H,3-4,7-10,13-16,28H2,1-2H3,(H3,29,30,31).
What are the key properties of 6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine?
6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine has a molecular weight of 518.66 g/mol, XLogP of 4.99, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine is sourced from PubChem (CID 18699120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).