2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one

C25H18FN5OS2 — CID 118222012

IUPAC2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one
SMILESCCC(Sc1nnc2c(n1)[nH]c1cc(F)ccc12)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H18FN5OS2/c1-2-19(34-25-28-23-22(29-30-25)15-12-11-14(26)13-16(15)27-23)24(32)31-17-7-3-5-9-20(17)33-21-10-6-4-8-18(21)31/h3-13,19H,2H2,1H3,(H,27,28,30)
InChIKeyAMYOGTMCDYGPQR-UHFFFAOYSA-N
MW487.59 g/mol
LogP6.35
Rot. Bonds4

About 2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one

2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one (PubChem CID 118222012) has the molecular formula C25H18FN5OS2 and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one.

Molecular Properties

Compound Name2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one
PubChem CID118222012
Molecular FormulaC25H18FN5OS2
Molecular Weight487.59 g/mol
Exact Mass487.09
IUPAC Name2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one
SMILESCCC(Sc1nnc2c(n1)[nH]c1cc(F)ccc12)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H18FN5OS2/c1-2-19(34-25-28-23-22(29-30-25)15-12-11-14(26)13-16(15)27-23)24(32)31-17-7-3-5-9-20(17)33-21-10-6-4-8-18(21)31/h3-13,19H,2H2,1H3,(H,27,28,30)
InChIKeyAMYOGTMCDYGPQR-UHFFFAOYSA-N
XLogP6.35
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The IUPAC name of 2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one (CID 118222012) is 2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one.
What is the SMILES notation for 2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The canonical SMILES for 2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one is CCC(Sc1nnc2c(n1)[nH]c1cc(F)ccc12)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The InChIKey is AMYOGTMCDYGPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5OS2/c1-2-19(34-25-28-23-22(29-30-25)15-12-11-14(26)13-16(15)27-23)24(32)31-17-7-3-5-9-20(17)33-21-10-6-4-8-18(21)31/h3-13,19H,2H2,1H3,(H,27,28,30).
What are the key properties of 2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one has a molecular weight of 487.59 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one is sourced from PubChem (CID 118222012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).