azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate

C19H18FNO3S — CID 168781015

IUPACazanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate
SMILESCC1CCOc2ccc(-c3c(C(=O)[O-])sc4cc(F)ccc34)cc21.[NH4+]
InChIInChI=1S/C19H15FO3S.H3N/c1-10-6-7-23-15-5-2-11(8-14(10)15)17-13-4-3-12(20)9-16(13)24-18(17)19(21)22;/h2-5,8-10H,6-7H2,1H3,(H,21,22);1H3
InChIKeyWRKFTHDCLYDAAB-UHFFFAOYSA-N
MW359.42 g/mol
LogP4.33
Rot. Bonds2

About azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate

azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate (PubChem CID 168781015) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameazanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate
PubChem CID168781015
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Nameazanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate
SMILESCC1CCOc2ccc(-c3c(C(=O)[O-])sc4cc(F)ccc34)cc21.[NH4+]
InChIInChI=1S/C19H15FO3S.H3N/c1-10-6-7-23-15-5-2-11(8-14(10)15)17-13-4-3-12(20)9-16(13)24-18(17)19(21)22;/h2-5,8-10H,6-7H2,1H3,(H,21,22);1H3
InChIKeyWRKFTHDCLYDAAB-UHFFFAOYSA-N
XLogP4.33
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Di-tert-butylphenyl 3-chloro-1-benzo[b]thiophene-2-carboxylate
CID 4981199
(E)-3-{3-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]-benzo[b]thiophen-5-yl}-but-2-enoic acid
CID 10115123
(E)-3-[7-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10273806
3-(3-(Naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545164
Ethyl 3-methyl-6-phenoxy-1-benzothiophene-2-carboxylate
CID 132022548
methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate
CID 25058307
Ethyl 2-fluoro-4-[5-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate
CID 44142402
2-Methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzaldehyde
CID 44142461
Ethyl 2-fluoro-4-(4-oxo-2-thiophen-3-ylchromen-6-yl)benzoate
CID 44202180
(E)-3-(5-Benzo[b]thiophen-2-yl-2-methoxy-phenyl)-1-(4-methoxy-phenyl)-propenone
CID 22025583
Ethyl 6-phenoxy-1-benzothiophene-2-carboxylate
CID 132022588
3,5-Bis(4-methoxyphenyl)-2-thiophen-3-yl-1-benzofuran
CID 24747884

Frequently Asked Questions

What is the IUPAC name of azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate?
The IUPAC name of azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate (CID 168781015) is azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate is CC1CCOc2ccc(-c3c(C(=O)[O-])sc4cc(F)ccc34)cc21.[NH4+].
What is the InChIKey of azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate?
The InChIKey is WRKFTHDCLYDAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO3S.H3N/c1-10-6-7-23-15-5-2-11(8-14(10)15)17-13-4-3-12(20)9-16(13)24-18(17)19(21)22;/h2-5,8-10H,6-7H2,1H3,(H,21,22);1H3.
What are the key properties of azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate?
azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168781015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).