methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate

C16H19NO2S — CID 102247186

IUPACmethyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate
SMILESCOC(=O)c1sc2c(c1N)CCC1=C2/C=C\CCCC1
InChIInChI=1S/C16H19NO2S/c1-19-16(18)15-13(17)12-9-8-10-6-4-2-3-5-7-11(10)14(12)20-15/h5,7H,2-4,6,8-9,17H2,1H3/b7-5-
InChIKeyJTTOMKHISPOGLH-ALCCZGGFSA-N
MW289.40 g/mol
LogP3.95
Rot. Bonds1

About methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate

methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate (PubChem CID 102247186) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate.

Molecular Properties

Compound Namemethyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate
PubChem CID102247186
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate
SMILESCOC(=O)c1sc2c(c1N)CCC1=C2/C=C\CCCC1
InChIInChI=1S/C16H19NO2S/c1-19-16(18)15-13(17)12-9-8-10-6-4-2-3-5-7-11(10)14(12)20-15/h5,7H,2-4,6,8-9,17H2,1H3/b7-5-
InChIKeyJTTOMKHISPOGLH-ALCCZGGFSA-N
XLogP3.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate?
The IUPAC name of methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate (CID 102247186) is methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate.
What is the SMILES notation for methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate?
The canonical SMILES for methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate is COC(=O)c1sc2c(c1N)CCC1=C2/C=C\CCCC1.
What is the InChIKey of methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate?
The InChIKey is JTTOMKHISPOGLH-ALCCZGGFSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-19-16(18)15-13(17)12-9-8-10-6-4-2-3-5-7-11(10)14(12)20-15/h5,7H,2-4,6,8-9,17H2,1H3/b7-5-.
What are the key properties of methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate?
methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate is sourced from PubChem (CID 102247186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).