methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate

C19H19F5N2O4S — CID 163392620

IUPACmethyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCOC(=O)C1CCc2cc(NC(=O)NCc3cccc(S(F)(F)(F)(F)F)c3)ccc2O1
InChIInChI=1S/C19H19F5N2O4S/c1-29-18(27)17-7-5-13-10-14(6-8-16(13)30-17)26-19(28)25-11-12-3-2-4-15(9-12)31(20,21,22,23)24/h2-4,6,8-10,17H,5,7,11H2,1H3,(H2,25,26,28)
InChIKeyTVLLMOHWDFSXMW-UHFFFAOYSA-N
MW466.43 g/mol
LogP5.53
Rot. Bonds5

About methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate

methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 163392620) has the molecular formula C19H19F5N2O4S and a molecular weight of 466.43 g/mol. Its IUPAC name is methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID163392620
Molecular FormulaC19H19F5N2O4S
Molecular Weight466.43 g/mol
Exact Mass466.10
IUPAC Namemethyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCOC(=O)C1CCc2cc(NC(=O)NCc3cccc(S(F)(F)(F)(F)F)c3)ccc2O1
InChIInChI=1S/C19H19F5N2O4S/c1-29-18(27)17-7-5-13-10-14(6-8-16(13)30-17)26-19(28)25-11-12-3-2-4-15(9-12)31(20,21,22,23)24/h2-4,6,8-10,17H,5,7,11H2,1H3,(H2,25,26,28)
InChIKeyTVLLMOHWDFSXMW-UHFFFAOYSA-N
XLogP5.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate (CID 163392620) is methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate is COC(=O)C1CCc2cc(NC(=O)NCc3cccc(S(F)(F)(F)(F)F)c3)ccc2O1.
What is the InChIKey of methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is TVLLMOHWDFSXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N2O4S/c1-29-18(27)17-7-5-13-10-14(6-8-16(13)30-17)26-19(28)25-11-12-3-2-4-15(9-12)31(20,21,22,23)24/h2-4,6,8-10,17H,5,7,11H2,1H3,(H2,25,26,28).
What are the key properties of methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate?
methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 466.43 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylcarbamoylamino]-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 163392620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).