8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione

C22H13FN2O2S — CID 169263906

IUPAC8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione
SMILESO=C1c2cc(SCc3ccccc3)ccc2-n2c1nc1cc(F)ccc1c2=O
InChIInChI=1S/C22H13FN2O2S/c23-14-6-8-16-18(10-14)24-21-20(26)17-11-15(7-9-19(17)25(21)22(16)27)28-12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyHXNJCVCLQPTFHR-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.36
Rot. Bonds3

About 8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione

8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione (PubChem CID 169263906) has the molecular formula C22H13FN2O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is 8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione.

Molecular Properties

Compound Name8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione
PubChem CID169263906
Molecular FormulaC22H13FN2O2S
Molecular Weight388.42 g/mol
Exact Mass388.07
IUPAC Name8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione
SMILESO=C1c2cc(SCc3ccccc3)ccc2-n2c1nc1cc(F)ccc1c2=O
InChIInChI=1S/C22H13FN2O2S/c23-14-6-8-16-18(10-14)24-21-20(26)17-11-15(7-9-19(17)25(21)22(16)27)28-12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyHXNJCVCLQPTFHR-UHFFFAOYSA-N
XLogP4.36
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione?
The IUPAC name of 8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione (CID 169263906) is 8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione.
What is the SMILES notation for 8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione?
The canonical SMILES for 8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione is O=C1c2cc(SCc3ccccc3)ccc2-n2c1nc1cc(F)ccc1c2=O.
What is the InChIKey of 8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione?
The InChIKey is HXNJCVCLQPTFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O2S/c23-14-6-8-16-18(10-14)24-21-20(26)17-11-15(7-9-19(17)25(21)22(16)27)28-12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione?
8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione has a molecular weight of 388.42 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione is sourced from PubChem (CID 169263906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).