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

C41H31FN4S — CID 140952037

IUPAC7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
SMILESCn1c(-c2cccc(C(F)c3cc4c(c5sc6ccccc6c35)C(C)(C)c3ccccc3N4c3ccccn3)c2)nc2ccccc21
InChIInChI=1S/C41H31FN4S/c1-41(2)29-16-5-7-18-31(29)46(35-21-10-11-22-43-35)33-24-28(36-27-15-4-9-20-34(27)47-39(36)37(33)41)38(42)25-13-12-14-26(23-25)40-44-30-17-6-8-19-32(30)45(40)3/h4-24,38H,1-3H3
InChIKeyRYPOSLPEIOQRAT-UHFFFAOYSA-N
MW630.79 g/mol
LogP11.17
Rot. Bonds4

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

7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine (PubChem CID 140952037) has the molecular formula C41H31FN4S and a molecular weight of 630.79 g/mol. Its IUPAC name is 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine.

Molecular Properties

Compound Name7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
PubChem CID140952037
Molecular FormulaC41H31FN4S
Molecular Weight630.79 g/mol
Exact Mass630.23
IUPAC Name7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
SMILESCn1c(-c2cccc(C(F)c3cc4c(c5sc6ccccc6c35)C(C)(C)c3ccccc3N4c3ccccn3)c2)nc2ccccc21
InChIInChI=1S/C41H31FN4S/c1-41(2)29-16-5-7-18-31(29)46(35-21-10-11-22-43-35)33-24-28(36-27-15-4-9-20-34(27)47-39(36)37(33)41)38(42)25-13-12-14-26(23-25)40-44-30-17-6-8-19-32(30)45(40)3/h4-24,38H,1-3H3
InChIKeyRYPOSLPEIOQRAT-UHFFFAOYSA-N
XLogP11.17
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(8-Fluoro-6-thiophen-3-ylimidazo[1,2-a]pyridin-3-yl)methyl]quinoline
CID 122179433
2-[3-(1,10-Phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 59439662
5,7-Difluoro-6-[1-(5-thiophen-3-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 86566629
1-N,6-N-di(dibenzothiophen-1-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798904
N-[4-[9-(3-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195053
N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine
CID 90224307
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
2-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-N-(4-fluorophenyl)-N-(5-phenylthiophen-2-yl)pyrimidin-5-amine
CID 117976486
14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
CID 118569081
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
20-[9-[4-(Trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123703510
3-(1-Benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
CID 129131680

Frequently Asked Questions

What is the IUPAC name of 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The IUPAC name of 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine (CID 140952037) is 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine.
What is the SMILES notation for 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The canonical SMILES for 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine is Cn1c(-c2cccc(C(F)c3cc4c(c5sc6ccccc6c35)C(C)(C)c3ccccc3N4c3ccccn3)c2)nc2ccccc21.
What is the InChIKey of 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The InChIKey is RYPOSLPEIOQRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31FN4S/c1-41(2)29-16-5-7-18-31(29)46(35-21-10-11-22-43-35)33-24-28(36-27-15-4-9-20-34(27)47-39(36)37(33)41)38(42)25-13-12-14-26(23-25)40-44-30-17-6-8-19-32(30)45(40)3/h4-24,38H,1-3H3.
What are the key properties of 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine has a molecular weight of 630.79 g/mol, XLogP of 11.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine is sourced from PubChem (CID 140952037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).