18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene

C21H23NS2 — CID 12894575

IUPAC18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene
SMILESCSCCN1CCC2=C(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C21H23NS2/c1-23-15-14-22-12-10-16-17(11-13-22)19-7-3-5-9-21(19)24-20-8-4-2-6-18(16)20/h2-9H,10-15H2,1H3
InChIKeyHXLJDDFLQCFUIV-UHFFFAOYSA-N
MW353.56 g/mol
LogP5.52
Rot. Bonds3

About 18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene

18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene (PubChem CID 12894575) has the molecular formula C21H23NS2 and a molecular weight of 353.56 g/mol. Its IUPAC name is 18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene.

Molecular Properties

Compound Name18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene
PubChem CID12894575
Molecular FormulaC21H23NS2
Molecular Weight353.56 g/mol
Exact Mass353.13
IUPAC Name18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene
SMILESCSCCN1CCC2=C(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C21H23NS2/c1-23-15-14-22-12-10-16-17(11-13-22)19-7-3-5-9-21(19)24-20-8-4-2-6-18(16)20/h2-9H,10-15H2,1H3
InChIKeyHXLJDDFLQCFUIV-UHFFFAOYSA-N
XLogP5.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.56
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene?
The IUPAC name of 18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene (CID 12894575) is 18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene.
What is the SMILES notation for 18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene?
The canonical SMILES for 18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene is CSCCN1CCC2=C(CC1)c1ccccc1Sc1ccccc12.
What is the InChIKey of 18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene?
The InChIKey is HXLJDDFLQCFUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NS2/c1-23-15-14-22-12-10-16-17(11-13-22)19-7-3-5-9-21(19)24-20-8-4-2-6-18(16)20/h2-9H,10-15H2,1H3.
What are the key properties of 18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene?
18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene has a molecular weight of 353.56 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene is sourced from PubChem (CID 12894575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).