10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine

C38H28FN3S — CID 140954168

IUPAC10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine
SMILESCC1(C)c2ccc(C(F)c3cccc(-c4ccccn4)c3)cc2N(c2ccccn2)c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C38H28FN3S/c1-38(2)28-17-16-26(37(39)25-11-9-10-24(22-25)29-13-5-7-20-40-29)23-31(28)42(34-15-6-8-21-41-34)30-18-19-33-35(36(30)38)27-12-3-4-14-32(27)43-33/h3-23,37H,1-2H3
InChIKeyBONWTGKYDVDAMN-UHFFFAOYSA-N
MW577.73 g/mol
LogP10.68
Rot. Bonds4

About 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine

10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine (PubChem CID 140954168) has the molecular formula C38H28FN3S and a molecular weight of 577.73 g/mol. Its IUPAC name is 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine.

Molecular Properties

Compound Name10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine
PubChem CID140954168
Molecular FormulaC38H28FN3S
Molecular Weight577.73 g/mol
Exact Mass577.20
IUPAC Name10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine
SMILESCC1(C)c2ccc(C(F)c3cccc(-c4ccccn4)c3)cc2N(c2ccccn2)c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C38H28FN3S/c1-38(2)28-17-16-26(37(39)25-11-9-10-24(22-25)29-13-5-7-20-40-29)23-31(28)42(34-15-6-8-21-41-34)30-18-19-33-35(36(30)38)27-12-3-4-14-32(27)43-33/h3-23,37H,1-2H3
InChIKeyBONWTGKYDVDAMN-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 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine with MolForge

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Related Compounds

2-(Benzothiophen-2-yl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazine
CID 6482936
3-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 154717442
5-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 154717443
3-(8-Fluoro-4-methyl-2-phenylquinolin-7-yl)thieno[3,2-c]pyridin-4-amine
CID 16068701
4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68994383
2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline
CID 68996441
4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68998732
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
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
7-(1-benzothiophen-4-yl)-8-fluoro-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658084
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

Frequently Asked Questions

What is the IUPAC name of 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine?
The IUPAC name of 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine (CID 140954168) is 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine.
What is the SMILES notation for 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine?
The canonical SMILES for 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine is CC1(C)c2ccc(C(F)c3cccc(-c4ccccn4)c3)cc2N(c2ccccn2)c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine?
The InChIKey is BONWTGKYDVDAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN3S/c1-38(2)28-17-16-26(37(39)25-11-9-10-24(22-25)29-13-5-7-20-40-29)23-31(28)42(34-15-6-8-21-41-34)30-18-19-33-35(36(30)38)27-12-3-4-14-32(27)43-33/h3-23,37H,1-2H3.
What are the key properties of 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine?
10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-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 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine is sourced from PubChem (CID 140954168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).