13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one

C12H11N7OS — CID 135593862

IUPAC13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one
SMILESCCn1ncc2c1ncc1c(=O)[nH]c3nc(SC)nn3c12
InChIInChI=1S/C12H11N7OS/c1-3-18-9-6(5-14-18)8-7(4-13-9)10(20)15-11-16-12(21-2)17-19(8)11/h4-5H,3H2,1-2H3,(H,15,16,17,20)
InChIKeyMFBUZKSJGDSGMB-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.06
Rot. Bonds2

About 13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one

13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one (PubChem CID 135593862) has the molecular formula C12H11N7OS and a molecular weight of 301.34 g/mol. Its IUPAC name is 13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one.

Molecular Properties

Compound Name13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one
PubChem CID135593862
Molecular FormulaC12H11N7OS
Molecular Weight301.34 g/mol
Exact Mass301.07
IUPAC Name13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one
SMILESCCn1ncc2c1ncc1c(=O)[nH]c3nc(SC)nn3c12
InChIInChI=1S/C12H11N7OS/c1-3-18-9-6(5-14-18)8-7(4-13-9)10(20)15-11-16-12(21-2)17-19(8)11/h4-5H,3H2,1-2H3,(H,15,16,17,20)
InChIKeyMFBUZKSJGDSGMB-UHFFFAOYSA-N
XLogP1.06
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
The IUPAC name of 13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one (CID 135593862) is 13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one.
What is the SMILES notation for 13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
The canonical SMILES for 13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one is CCn1ncc2c1ncc1c(=O)[nH]c3nc(SC)nn3c12.
What is the InChIKey of 13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
The InChIKey is MFBUZKSJGDSGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7OS/c1-3-18-9-6(5-14-18)8-7(4-13-9)10(20)15-11-16-12(21-2)17-19(8)11/h4-5H,3H2,1-2H3,(H,15,16,17,20).
What are the key properties of 13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one?
13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one has a molecular weight of 301.34 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-4-methylsulfanyl-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,9,11,14-hexaen-8-one is sourced from PubChem (CID 135593862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).