3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine

C38H28FN3S — CID 140953743

IUPAC3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
SMILESCC1(C)c2ccc(C(F)c3cccc(-c4ccccn4)c3)cc2N(c2ccccn2)c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C38H28FN3S/c1-38(2)29-18-16-26(36(39)25-11-9-10-24(22-25)30-13-5-7-20-40-30)23-32(29)42(34-15-6-8-21-41-34)31-19-17-28-27-12-3-4-14-33(27)43-37(28)35(31)38/h3-23,36H,1-2H3
InChIKeyFIGFKNJUYRXLTN-UHFFFAOYSA-N
MW577.73 g/mol
LogP10.68
Rot. Bonds4

About 3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine

3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine (PubChem CID 140953743) has the molecular formula C38H28FN3S and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine.

Molecular Properties

Compound Name3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
PubChem CID140953743
Molecular FormulaC38H28FN3S
Molecular Weight577.73 g/mol
Exact Mass577.20
IUPAC Name3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
SMILESCC1(C)c2ccc(C(F)c3cccc(-c4ccccn4)c3)cc2N(c2ccccn2)c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C38H28FN3S/c1-38(2)29-18-16-26(36(39)25-11-9-10-24(22-25)30-13-5-7-20-40-30)23-32(29)42(34-15-6-8-21-41-34)31-19-17-28-27-12-3-4-14-33(27)43-37(28)35(31)38/h3-23,36H,1-2H3
InChIKeyFIGFKNJUYRXLTN-UHFFFAOYSA-N
XLogP10.68
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The IUPAC name of 3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine (CID 140953743) is 3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine.
What is the SMILES notation for 3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The canonical SMILES for 3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine is CC1(C)c2ccc(C(F)c3cccc(-c4ccccn4)c3)cc2N(c2ccccn2)c2ccc3c(sc4ccccc43)c21.
What is the InChIKey of 3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The InChIKey is FIGFKNJUYRXLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN3S/c1-38(2)29-18-16-26(36(39)25-11-9-10-24(22-25)30-13-5-7-20-40-30)23-32(29)42(34-15-6-8-21-41-34)31-19-17-28-27-12-3-4-14-33(27)43-37(28)35(31)38/h3-23,36H,1-2H3.
What are the key properties of 3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine has a molecular weight of 577.73 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine is sourced from PubChem (CID 140953743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).