14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

C25H18NS2+ — CID 140871224

IUPAC14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESCc1c(-c2cc3c(c[n+]2C)sc2cc4ccccc4cc23)sc2ccccc12
InChIInChI=1S/C25H18NS2/c1-15-18-9-5-6-10-22(18)28-25(15)21-13-20-19-11-16-7-3-4-8-17(16)12-23(19)27-24(20)14-26(21)2/h3-14H,1-2H3/q+1
InChIKeyKAJZDMJCCJLCSE-UHFFFAOYSA-N
MW396.56 g/mol
LogP7.22
Rot. Bonds1

About 14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 140871224) has the molecular formula C25H18NS2+ and a molecular weight of 396.56 g/mol. Its IUPAC name is 14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
PubChem CID140871224
Molecular FormulaC25H18NS2+
Molecular Weight396.56 g/mol
Exact Mass396.09
IUPAC Name14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESCc1c(-c2cc3c(c[n+]2C)sc2cc4ccccc4cc23)sc2ccccc12
InChIInChI=1S/C25H18NS2/c1-15-18-9-5-6-10-22(18)28-25(15)21-13-20-19-11-16-7-3-4-8-17(16)12-23(19)27-24(20)14-26(21)2/h3-14H,1-2H3/q+1
InChIKeyKAJZDMJCCJLCSE-UHFFFAOYSA-N
XLogP7.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene with MolForge

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Related Compounds

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CID 126491864
CID 123801597
CID 123801597
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium
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2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium
CID 160773137
15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 140871339
12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene
CID 102138832
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
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2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium
CID 156629462
2-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 58084654
5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 163875884
2-(3-methyl-1-benzothiophen-2-yl)quinoxaline
CID 14099248

Frequently Asked Questions

What is the IUPAC name of 14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The IUPAC name of 14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (CID 140871224) is 14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.
What is the SMILES notation for 14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The canonical SMILES for 14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is Cc1c(-c2cc3c(c[n+]2C)sc2cc4ccccc4cc23)sc2ccccc12.
What is the InChIKey of 14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The InChIKey is KAJZDMJCCJLCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NS2/c1-15-18-9-5-6-10-22(18)28-25(15)21-13-20-19-11-16-7-3-4-8-17(16)12-23(19)27-24(20)14-26(21)2/h3-14H,1-2H3/q+1.
What are the key properties of 14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 396.56 g/mol, XLogP of 7.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 140871224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).