ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate

C16H10F2N2O3S — CID 19777242

IUPACethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(F)c3/c(=N/C)c4csc1n4c23
InChIInChI=1S/C16H10F2N2O3S/c1-3-23-16(22)10-14(21)6-4-7(17)11(18)9-12(19-2)8-5-24-15(10)20(8)13(6)9/h4-5H,3H2,1-2H3/b19-12+
InChIKeyHQQCWXSTFAZEPH-XDHOZWIPSA-N
MW348.33 g/mol
LogP2.53
Rot. Bonds2

About ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate

ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate (PubChem CID 19777242) has the molecular formula C16H10F2N2O3S and a molecular weight of 348.33 g/mol. Its IUPAC name is ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate
PubChem CID19777242
Molecular FormulaC16H10F2N2O3S
Molecular Weight348.33 g/mol
Exact Mass348.04
IUPAC Nameethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(F)c3/c(=N/C)c4csc1n4c23
InChIInChI=1S/C16H10F2N2O3S/c1-3-23-16(22)10-14(21)6-4-7(17)11(18)9-12(19-2)8-5-24-15(10)20(8)13(6)9/h4-5H,3H2,1-2H3/b19-12+
InChIKeyHQQCWXSTFAZEPH-XDHOZWIPSA-N
XLogP2.53
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate?
The IUPAC name of ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate (CID 19777242) is ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate?
The canonical SMILES for ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate is CCOC(=O)c1c(=O)c2cc(F)c(F)c3/c(=N/C)c4csc1n4c23.
What is the InChIKey of ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate?
The InChIKey is HQQCWXSTFAZEPH-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H10F2N2O3S/c1-3-23-16(22)10-14(21)6-4-7(17)11(18)9-12(19-2)8-5-24-15(10)20(8)13(6)9/h4-5H,3H2,1-2H3/b19-12+.
What are the key properties of ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate?
ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate has a molecular weight of 348.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate is sourced from PubChem (CID 19777242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).