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

C16H14N2OS2 — CID 711017

IUPAC14-ethylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
SMILESCCSc1nc2sc3c(c2c(=O)[nH]1)CCc1ccccc1-3
InChIInChI=1S/C16H14N2OS2/c1-2-20-16-17-14(19)12-11-8-7-9-5-3-4-6-10(9)13(11)21-15(12)18-16/h3-6H,2,7-8H2,1H3,(H,17,18,19)
InChIKeyBMHQJVDCDIRKPR-UHFFFAOYSA-N
MW314.44 g/mol
LogP3.86
Rot. Bonds2

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

14-ethylsulfanyl-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 711017) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 14-ethylsulfanyl-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 Name14-ethylsulfanyl-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 CID711017
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name14-ethylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
SMILESCCSc1nc2sc3c(c2c(=O)[nH]1)CCc1ccccc1-3
InChIInChI=1S/C16H14N2OS2/c1-2-20-16-17-14(19)12-11-8-7-9-5-3-4-6-10(9)13(11)21-15(12)18-16/h3-6H,2,7-8H2,1H3,(H,17,18,19)
InChIKeyBMHQJVDCDIRKPR-UHFFFAOYSA-N
XLogP3.86
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 14-ethylsulfanyl-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 14-ethylsulfanyl-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 14-ethylsulfanyl-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 711017) is 14-ethylsulfanyl-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 14-ethylsulfanyl-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 14-ethylsulfanyl-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 CCSc1nc2sc3c(c2c(=O)[nH]1)CCc1ccccc1-3.
What is the InChIKey of 14-ethylsulfanyl-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 BMHQJVDCDIRKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-2-20-16-17-14(19)12-11-8-7-9-5-3-4-6-10(9)13(11)21-15(12)18-16/h3-6H,2,7-8H2,1H3,(H,17,18,19).
What are the key properties of 14-ethylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
14-ethylsulfanyl-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 314.44 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethylsulfanyl-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 711017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).