methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate

C14H18FNO2S — CID 115352554

IUPACmethyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate
SMILESCCC(NC1CCSc2ccc(F)cc21)C(=O)OC
InChIInChI=1S/C14H18FNO2S/c1-3-11(14(17)18-2)16-12-6-7-19-13-5-4-9(15)8-10(12)13/h4-5,8,11-12,16H,3,6-7H2,1-2H3
InChIKeyLICNOAJCWZOVKM-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate

methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate (PubChem CID 115352554) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate
PubChem CID115352554
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Namemethyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate
SMILESCCC(NC1CCSc2ccc(F)cc21)C(=O)OC
InChIInChI=1S/C14H18FNO2S/c1-3-11(14(17)18-2)16-12-6-7-19-13-5-4-9(15)8-10(12)13/h4-5,8,11-12,16H,3,6-7H2,1-2H3
InChIKeyLICNOAJCWZOVKM-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate?
The IUPAC name of methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate (CID 115352554) is methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate.
What is the SMILES notation for methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate?
The canonical SMILES for methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate is CCC(NC1CCSc2ccc(F)cc21)C(=O)OC.
What is the InChIKey of methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate?
The InChIKey is LICNOAJCWZOVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-3-11(14(17)18-2)16-12-6-7-19-13-5-4-9(15)8-10(12)13/h4-5,8,11-12,16H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate?
methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate has a molecular weight of 283.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate is sourced from PubChem (CID 115352554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).