methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate

C13H16FNO2S — CID 43232915

IUPACmethyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate
SMILESCOC(=O)CCNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H16FNO2S/c1-17-12(16)5-7-15-11-6-8-18-13-9(11)3-2-4-10(13)14/h2-4,11,15H,5-8H2,1H3
InChIKeyIUZQVXCNYPEKFB-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate

methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate (PubChem CID 43232915) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate
PubChem CID43232915
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Namemethyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate
SMILESCOC(=O)CCNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H16FNO2S/c1-17-12(16)5-7-15-11-6-8-18-13-9(11)3-2-4-10(13)14/h2-4,11,15H,5-8H2,1H3
InChIKeyIUZQVXCNYPEKFB-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate (CID 43232915) is methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate is COC(=O)CCNC1CCSc2c(F)cccc21.
What is the InChIKey of methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate?
The InChIKey is IUZQVXCNYPEKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-17-12(16)5-7-15-11-6-8-18-13-9(11)3-2-4-10(13)14/h2-4,11,15H,5-8H2,1H3.
What are the key properties of methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate?
methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate has a molecular weight of 269.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanoate is sourced from PubChem (CID 43232915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).