13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one

C19H18N2OS2 — CID 3138592

IUPAC13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
SMILESC=CCSc1nc2sc3c(c2c(=O)n1CC)CCc1ccccc1-3
InChIInChI=1S/C19H18N2OS2/c1-3-11-23-19-20-17-15(18(22)21(19)4-2)14-10-9-12-7-5-6-8-13(12)16(14)24-17/h3,5-8H,1,4,9-11H2,2H3
InChIKeyHUABLNWRFDWJNV-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.52
Rot. Bonds4

About 13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one

13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one (PubChem CID 3138592) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one.

Molecular Properties

Compound Name13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
PubChem CID3138592
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC Name13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
SMILESC=CCSc1nc2sc3c(c2c(=O)n1CC)CCc1ccccc1-3
InChIInChI=1S/C19H18N2OS2/c1-3-11-23-19-20-17-15(18(22)21(19)4-2)14-10-9-12-7-5-6-8-13(12)16(14)24-17/h3,5-8H,1,4,9-11H2,2H3
InChIKeyHUABLNWRFDWJNV-UHFFFAOYSA-N
XLogP4.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The IUPAC name of 13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one (CID 3138592) is 13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one.
What is the SMILES notation for 13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The canonical SMILES for 13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one is C=CCSc1nc2sc3c(c2c(=O)n1CC)CCc1ccccc1-3.
What is the InChIKey of 13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The InChIKey is HUABLNWRFDWJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-3-11-23-19-20-17-15(18(22)21(19)4-2)14-10-9-12-7-5-6-8-13(12)16(14)24-17/h3,5-8H,1,4,9-11H2,2H3.
What are the key properties of 13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one has a molecular weight of 354.50 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-14-prop-2-enylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one is sourced from PubChem (CID 3138592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).