6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine

C41H31FN4S — CID 140951464

IUPAC6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine
SMILESCn1c(-c2cccc(C(F)c3cc4c(c5c3sc3ccccc35)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(39-36(37(33)41)27-15-4-9-20-34(27)47-39)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
InChIKeyHFWDNAUZTVVOQM-UHFFFAOYSA-N
MW630.79 g/mol
LogP11.17
Rot. Bonds4

About 6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine

6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine (PubChem CID 140951464) has the molecular formula C41H31FN4S and a molecular weight of 630.79 g/mol. Its IUPAC name is 6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine.

Molecular Properties

Compound Name6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine
PubChem CID140951464
Molecular FormulaC41H31FN4S
Molecular Weight630.79 g/mol
Exact Mass630.23
IUPAC Name6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine
SMILESCn1c(-c2cccc(C(F)c3cc4c(c5c3sc3ccccc35)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(39-36(37(33)41)27-15-4-9-20-34(27)47-39)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
InChIKeyHFWDNAUZTVVOQM-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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Frequently Asked Questions

What is the IUPAC name of 6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine?
The IUPAC name of 6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine (CID 140951464) is 6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine.
What is the SMILES notation for 6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine?
The canonical SMILES for 6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine is Cn1c(-c2cccc(C(F)c3cc4c(c5c3sc3ccccc35)C(C)(C)c3ccccc3N4c3ccccn3)c2)nc2ccccc21.
What is the InChIKey of 6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine?
The InChIKey is HFWDNAUZTVVOQM-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(39-36(37(33)41)27-15-4-9-20-34(27)47-39)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 6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine?
6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-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 6-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-8-pyridin-2-yl-[1]benzothiolo[3,2-a]acridine is sourced from PubChem (CID 140951464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).