methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate

C19H19NO2S — CID 10042003

IUPACmethyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCCN)c1ccccc1C=C2
InChIInChI=1S/C19H19NO2S/c1-22-19(21)15-9-8-14-7-6-13-4-2-3-5-16(13)18(17(14)12-15)23-11-10-20/h2-9,12,18H,10-11,20H2,1H3
InChIKeyQUNNLYAUDFPNGJ-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.74
Rot. Bonds4

About methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate

methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate (PubChem CID 10042003) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate
PubChem CID10042003
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Namemethyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCCN)c1ccccc1C=C2
InChIInChI=1S/C19H19NO2S/c1-22-19(21)15-9-8-14-7-6-13-4-2-3-5-16(13)18(17(14)12-15)23-11-10-20/h2-9,12,18H,10-11,20H2,1H3
InChIKeyQUNNLYAUDFPNGJ-UHFFFAOYSA-N
XLogP3.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate?
The IUPAC name of methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate (CID 10042003) is methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate.
What is the SMILES notation for methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate?
The canonical SMILES for methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate is COC(=O)c1ccc2c(c1)C(SCCN)c1ccccc1C=C2.
What is the InChIKey of methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate?
The InChIKey is QUNNLYAUDFPNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-22-19(21)15-9-8-14-7-6-13-4-2-3-5-16(13)18(17(14)12-15)23-11-10-20/h2-9,12,18H,10-11,20H2,1H3.
What are the key properties of methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate?
methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate is sourced from PubChem (CID 10042003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).