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

C38H28FN3S — CID 140955515

IUPAC7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
SMILESCC1(C)c2ccccc2N(c2ccccn2)c2cc(C(F)c3cccc(-c4ccccn4)c3)c3c(sc4ccccc43)c21
InChIInChI=1S/C38H28FN3S/c1-38(2)28-15-4-5-17-30(28)42(33-19-8-10-21-41-33)31-23-27(34-26-14-3-6-18-32(26)43-37(34)35(31)38)36(39)25-13-11-12-24(22-25)29-16-7-9-20-40-29/h3-23,36H,1-2H3
InChIKeyQVIJUPAWYADEFL-UHFFFAOYSA-N
MW577.73 g/mol
LogP10.68
Rot. Bonds4

About 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine

7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine (PubChem CID 140955515) has the molecular formula C38H28FN3S and a molecular weight of 577.73 g/mol. Its IUPAC name is 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine.

Molecular Properties

Compound Name7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
PubChem CID140955515
Molecular FormulaC38H28FN3S
Molecular Weight577.73 g/mol
Exact Mass577.20
IUPAC Name7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
SMILESCC1(C)c2ccccc2N(c2ccccn2)c2cc(C(F)c3cccc(-c4ccccn4)c3)c3c(sc4ccccc43)c21
InChIInChI=1S/C38H28FN3S/c1-38(2)28-15-4-5-17-30(28)42(33-19-8-10-21-41-33)31-23-27(34-26-14-3-6-18-32(26)43-37(34)35(31)38)36(39)25-13-11-12-24(22-25)29-16-7-9-20-40-29/h3-23,36H,1-2H3
InChIKeyQVIJUPAWYADEFL-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

Analyze 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine with MolForge

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Related Compounds

N-(2,3,4,7-tetramethyl-1-benzothiophen-6-yl)pyridin-2-amine
CID 42631160
N-(4-fluorophenyl)-N-(4-pyreno[1,2-b]pyridin-1-ylphenyl)dibenzothiophen-3-amine
CID 89296837
1-N,6-N-di(dibenzothiophen-1-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798904
6-N-dibenzothiophen-4-yl-1-N-(9,9-dimethylfluoren-4-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798906
4-(18-fluoro-3-thia-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)-N,N-diphenylaniline
CID 89891072
N-[4-[9-(3-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195053
N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 90363919
N-naphthalen-2-yl-5-[14-(N-naphthalen-2-ylanilino)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-yl]-N-(2,3,4,5,6-pentafluorophenyl)pyridin-2-amine
CID 117731124
5-[14-[4-(N-(4-fluorophenyl)anilino)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-yl]-N,N-bis(2-methylphenyl)pyridin-2-amine
CID 117731147
N-naphthalen-2-yl-5-[5-(N-naphthalen-2-ylanilino)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-N-(2,3,4,5,6-pentafluorophenyl)pyridin-2-amine
CID 117731173
N-(2-fluorophenyl)-N-[7-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 123641818
5-Fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 134182650

Frequently Asked Questions

What is the IUPAC name of 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The IUPAC name of 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine (CID 140955515) is 7-[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 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The canonical SMILES for 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine is CC1(C)c2ccccc2N(c2ccccn2)c2cc(C(F)c3cccc(-c4ccccn4)c3)c3c(sc4ccccc43)c21.
What is the InChIKey of 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The InChIKey is QVIJUPAWYADEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN3S/c1-38(2)28-15-4-5-17-30(28)42(33-19-8-10-21-41-33)31-23-27(34-26-14-3-6-18-32(26)43-37(34)35(31)38)36(39)25-13-11-12-24(22-25)29-16-7-9-20-40-29/h3-23,36H,1-2H3.
What are the key properties of 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
7-[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 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine is sourced from PubChem (CID 140955515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).