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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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).