1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline

C23H25NS — CID 118201329

IUPAC1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline
SMILESC=C(C=C1C=CN(CCCC)c2ccccc21)Sc1ccccc1C
InChIInChI=1S/C23H25NS/c1-4-5-15-24-16-14-20(21-11-7-8-12-22(21)24)17-19(3)25-23-13-9-6-10-18(23)2/h6-14,16-17H,3-5,15H2,1-2H3
InChIKeySSGJYSWDVNSDAQ-UHFFFAOYSA-N
MW347.53 g/mol
LogP6.82
Rot. Bonds6

About 1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline

1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline (PubChem CID 118201329) has the molecular formula C23H25NS and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline.

Molecular Properties

Compound Name1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline
PubChem CID118201329
Molecular FormulaC23H25NS
Molecular Weight347.53 g/mol
Exact Mass347.17
IUPAC Name1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline
SMILESC=C(C=C1C=CN(CCCC)c2ccccc21)Sc1ccccc1C
InChIInChI=1S/C23H25NS/c1-4-5-15-24-16-14-20(21-11-7-8-12-22(21)24)17-19(3)25-23-13-9-6-10-18(23)2/h6-14,16-17H,3-5,15H2,1-2H3
InChIKeySSGJYSWDVNSDAQ-UHFFFAOYSA-N
XLogP6.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid
CID 118201331
N-ethyl-N-[[4-[(1E,2Z)-4-(2-methylphenyl)sulfanyl-1-(1-methylquinolin-4-ylidene)penta-2,4-dien-2-yl]phenyl]methyl]ethanamine
CID 122628125
3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole
CID 89484361
2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 177444113
4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 100982111
2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol
CID 143532644
2-[bis(carboxymethyl)amino]-6-[3-[4-[[3-[[(2E)-2-[1-[3-[[1-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropyl]triazol-4-yl]methylcarbamoyloxy]propyl]quinolin-4-ylidene]-1-(2-methylphenyl)sulfanylethylidene]amino]propoxycarbonylamino]methyl]triazol-1-yl]propanoylamino]hexanoic acid
CID 90268904
4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid
CID 10143112
(4E)-4-(2,2-dimethylbut-3-enylidene)-1-ethylquinoline
CID 173492579
1-(2-methylphenyl)sulfanyldecan-2-one
CID 66095469
dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium
CID 68848903
ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene
CID 177195122

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline?
The IUPAC name of 1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline (CID 118201329) is 1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline.
What is the SMILES notation for 1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline?
The canonical SMILES for 1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline is C=C(C=C1C=CN(CCCC)c2ccccc21)Sc1ccccc1C.
What is the InChIKey of 1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline?
The InChIKey is SSGJYSWDVNSDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NS/c1-4-5-15-24-16-14-20(21-11-7-8-12-22(21)24)17-19(3)25-23-13-9-6-10-18(23)2/h6-14,16-17H,3-5,15H2,1-2H3.
What are the key properties of 1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline?
1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline has a molecular weight of 347.53 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline is sourced from PubChem (CID 118201329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).