2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline

C26H21N2O2S+ — CID 22326944

IUPAC2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
SMILESCc1ccc2c3c(ccc2n1)OCC(C[n+]1ccc(-c2cccc4ccsc24)cc1)O3
InChIInChI=1S/C26H21N2O2S/c1-17-5-6-22-23(27-17)7-8-24-25(22)30-20(16-29-24)15-28-12-9-18(10-13-28)21-4-2-3-19-11-14-31-26(19)21/h2-14,20H,15-16H2,1H3/q+1
InChIKeyAAUPGGPBKPLWPU-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.55
Rot. Bonds3

About 2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline

2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline (PubChem CID 22326944) has the molecular formula C26H21N2O2S+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline.

Molecular Properties

Compound Name2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
PubChem CID22326944
Molecular FormulaC26H21N2O2S+
Molecular Weight425.53 g/mol
Exact Mass425.13
IUPAC Name2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
SMILESCc1ccc2c3c(ccc2n1)OCC(C[n+]1ccc(-c2cccc4ccsc24)cc1)O3
InChIInChI=1S/C26H21N2O2S/c1-17-5-6-22-23(27-17)7-8-24-25(22)30-20(16-29-24)15-28-12-9-18(10-13-28)21-4-2-3-19-11-14-31-26(19)21/h2-14,20H,15-16H2,1H3/q+1
InChIKeyAAUPGGPBKPLWPU-UHFFFAOYSA-N
XLogP5.55
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline with MolForge

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Related Compounds

Rpr-101511
CID 9903563
6,7-Dimethoxy-3-thiophen-2-yl-quinoline
CID 10468421
1,4-Dioxino[2,3-f]quinoline,2-[[3,6-dihydro-4-(1H-indol-3-yl)-1(2H)-pyridinyl]methyl]-2,3-dihydro-8-methyl-,(2S)-
CID 9866320
6,7-Dimethoxy-3-(5-methoxy-thiophen-2-yl)-quinoline
CID 9972089
6-Methoxy-7-(3-morpholin-4-yl-propoxy)-4-(4-thiophen-3-ylmethyl-phenylamino)-quinoline-3-carbonitrile
CID 21704772
6-Methoxy-7-(3-morpholin-4-yl-propoxy)-4-(4-thiophen-2-ylmethyl-phenylamino)-quinoline-3-carbonitrile
CID 21704856
N4-[6-methoxy-4-methyl-5-[5-(2-thienyl)pentoxy]-8-quinolyl]pentane-1,4-diamine
CID 470994
8-Methyl-7-(pyridin-2-ylmethylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
CID 3186528
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 30897313
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 30956824
7-(1-Benzothien-3-yl)-9-methoxy-4-(2-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 42484632
16-[2-(2-Ethylphenyl)sulfanylethoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 72163330

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The IUPAC name of 2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline (CID 22326944) is 2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline.
What is the SMILES notation for 2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The canonical SMILES for 2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline is Cc1ccc2c3c(ccc2n1)OCC(C[n+]1ccc(-c2cccc4ccsc24)cc1)O3.
What is the InChIKey of 2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The InChIKey is AAUPGGPBKPLWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N2O2S/c1-17-5-6-22-23(27-17)7-8-24-25(22)30-20(16-29-24)15-28-12-9-18(10-13-28)21-4-2-3-19-11-14-31-26(19)21/h2-14,20H,15-16H2,1H3/q+1.
What are the key properties of 2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline has a molecular weight of 425.53 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline is sourced from PubChem (CID 22326944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).