carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine

C19H22NOS2+ — CID 160540903

IUPACcarbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine
SMILESCc1cc2ccc(OCCCCSc3ccncc3)cc2s1.[CH3+]
InChIInChI=1S/C18H19NOS2.CH3/c1-14-12-15-4-5-16(13-18(15)22-14)20-10-2-3-11-21-17-6-8-19-9-7-17;/h4-9,12-13H,2-3,10-11H2,1H3;1H3/q;+1
InChIKeyQWTPKQADFCQSKG-UHFFFAOYSA-N
MW344.53 g/mol
LogP6.01
Rot. Bonds7

About carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine

carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine (PubChem CID 160540903) has the molecular formula C19H22NOS2+ and a molecular weight of 344.53 g/mol. Its IUPAC name is carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine.

Molecular Properties

Compound Namecarbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine
PubChem CID160540903
Molecular FormulaC19H22NOS2+
Molecular Weight344.53 g/mol
Exact Mass344.11
IUPAC Namecarbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine
SMILESCc1cc2ccc(OCCCCSc3ccncc3)cc2s1.[CH3+]
InChIInChI=1S/C18H19NOS2.CH3/c1-14-12-15-4-5-16(13-18(15)22-14)20-10-2-3-11-21-17-6-8-19-9-7-17;/h4-9,12-13H,2-3,10-11H2,1H3;1H3/q;+1
InChIKeyQWTPKQADFCQSKG-UHFFFAOYSA-N
XLogP6.01
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10287346
1-(4-(2,3-dihydrobenzo[b]thiophen-5-yloxy)pyridin-3-yl)-N,N-dimethylmethanamine
CID 9878987
(-)-(R)-2-(3-(1-(2-methoxypyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11695811
rac-2-(3-(1-(6-methoxypyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884154
2-[2-[5-Methoxy-2-(4-methoxyphenyl)benzothiophen-3-yl]ethynyl]pyridine
CID 44142497
2-Methoxy-5-[5-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]pyridine
CID 44202207
4-[(S)-2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-thiophen-3-yl-ethyl]-pyridine
CID 44281936
7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180288
6-methoxy-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 137660689
6-(Pyridin-3-ylmethoxy)-benzo[b]thiophene-2-carboxamidine
CID 46233366
3-[(4-Methoxyphenyl)-phenylsulfanylmethyl]pyridine
CID 12191573
2-Methoxy-5-[5-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyridine
CID 44142401

Frequently Asked Questions

What is the IUPAC name of carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine?
The IUPAC name of carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine (CID 160540903) is carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine.
What is the SMILES notation for carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine?
The canonical SMILES for carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine is Cc1cc2ccc(OCCCCSc3ccncc3)cc2s1.[CH3+].
What is the InChIKey of carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine?
The InChIKey is QWTPKQADFCQSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS2.CH3/c1-14-12-15-4-5-16(13-18(15)22-14)20-10-2-3-11-21-17-6-8-19-9-7-17;/h4-9,12-13H,2-3,10-11H2,1H3;1H3/q;+1.
What are the key properties of carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine?
carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine has a molecular weight of 344.53 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine is sourced from PubChem (CID 160540903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).