5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium

C27H18F2N3S+ — CID 91014204

IUPAC5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium
SMILESFc1cccc(-c2nc3cc[n+](Cc4ccc(-c5csc6ccccc56)cc4)cc3[nH]2)c1F
InChIInChI=1S/C27H17F2N3S/c28-22-6-3-5-20(26(22)29)27-30-23-12-13-32(15-24(23)31-27)14-17-8-10-18(11-9-17)21-16-33-25-7-2-1-4-19(21)25/h1-13,15-16H,14H2/p+1
InChIKeyMOFWYBZNAJLGJM-UHFFFAOYSA-O
MW454.53 g/mol
LogP6.73
Rot. Bonds4

About 5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium

5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium (PubChem CID 91014204) has the molecular formula C27H18F2N3S+ and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium.

Molecular Properties

Compound Name5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium
PubChem CID91014204
Molecular FormulaC27H18F2N3S+
Molecular Weight454.53 g/mol
Exact Mass454.12
IUPAC Name5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium
SMILESFc1cccc(-c2nc3cc[n+](Cc4ccc(-c5csc6ccccc56)cc4)cc3[nH]2)c1F
InChIInChI=1S/C27H17F2N3S/c28-22-6-3-5-20(26(22)29)27-30-23-12-13-32(15-24(23)31-27)14-17-8-10-18(11-9-17)21-16-33-25-7-2-1-4-19(21)25/h1-13,15-16H,14H2/p+1
InChIKeyMOFWYBZNAJLGJM-UHFFFAOYSA-O
XLogP6.73
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(thiophen-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538803
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CID 10705898
N-(4-(6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883180
(S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-(aminomethyl)thiophen-3-yl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53320547
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine
CID 164627693
(3R)-1,1-Dibutyl-3-(4-phenyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydro[1]benzothieno[2,3-c] pyridine
CID 9803491
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-thiophen-3-ylphenyl)methyl]purine-2,6-diamine
CID 9804366
2-Methyl-6-phenyl-4-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10639971
6-Benzo[b]thiophen-2-yl-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10738836
4-thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)-pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11498144
N-(4-(1H-benzo[d]imidazol-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 11523891
4-benzo[b]thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11656831

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?
The IUPAC name of 5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium (CID 91014204) is 5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium.
What is the SMILES notation for 5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?
The canonical SMILES for 5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium is Fc1cccc(-c2nc3cc[n+](Cc4ccc(-c5csc6ccccc56)cc4)cc3[nH]2)c1F.
What is the InChIKey of 5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?
The InChIKey is MOFWYBZNAJLGJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H17F2N3S/c28-22-6-3-5-20(26(22)29)27-30-23-12-13-32(15-24(23)31-27)14-17-8-10-18(11-9-17)21-16-33-25-7-2-1-4-19(21)25/h1-13,15-16H,14H2/p+1.
What are the key properties of 5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?
5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium has a molecular weight of 454.53 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-benzothiophen-3-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 91014204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).