8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine

C27H21N3S — CID 156668502

IUPAC8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine
SMILESCCn1c(-c2ccc(-c3ccccc3)c3c2sc2nc(C)ccc23)nc2ccccc21
InChIInChI=1S/C27H21N3S/c1-3-30-23-12-8-7-11-22(23)29-26(30)21-16-15-19(18-9-5-4-6-10-18)24-20-14-13-17(2)28-27(20)31-25(21)24/h4-16H,3H2,1-2H3
InChIKeyLPSAMJVYQXYYBM-UHFFFAOYSA-N
MW419.55 g/mol
LogP7.46
Rot. Bonds3

About 8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine

8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 156668502) has the molecular formula C27H21N3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine
PubChem CID156668502
Molecular FormulaC27H21N3S
Molecular Weight419.55 g/mol
Exact Mass419.15
IUPAC Name8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine
SMILESCCn1c(-c2ccc(-c3ccccc3)c3c2sc2nc(C)ccc23)nc2ccccc21
InChIInChI=1S/C27H21N3S/c1-3-30-23-12-8-7-11-22(23)29-26(30)21-16-15-19(18-9-5-4-6-10-18)24-20-14-13-17(2)28-27(20)31-25(21)24/h4-16H,3H2,1-2H3
InChIKeyLPSAMJVYQXYYBM-UHFFFAOYSA-N
XLogP7.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole
CID 167355658
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156670264
1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole
CID 167413067
1-ethyl-2-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 171405751
1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole
CID 129257085
8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 176756373
4-(1-ethylbenzimidazol-2-yl)-3-methylphenol
CID 136750847
2-(1-ethylbenzimidazol-2-yl)-N-methylaniline
CID 43142634
14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123636
2-(1-ethylbenzimidazol-2-yl)-3-methylquinoxaline
CID 14365362
8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 156668544
1-ethyl-3-methylquinoxalin-2-one
CID 139075519

Frequently Asked Questions

What is the IUPAC name of 8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine (CID 156668502) is 8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine is CCn1c(-c2ccc(-c3ccccc3)c3c2sc2nc(C)ccc23)nc2ccccc21.
What is the InChIKey of 8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is LPSAMJVYQXYYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3S/c1-3-30-23-12-8-7-11-22(23)29-26(30)21-16-15-19(18-9-5-4-6-10-18)24-20-14-13-17(2)28-27(20)31-25(21)24/h4-16H,3H2,1-2H3.
What are the key properties of 8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine?
8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 419.55 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 156668502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).