7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C15H18N4OS2 — CID 5175260

IUPAC7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCSc1nc2sc3c(c2c2nnc(C)n12)CC(C)(C)OC3
InChIInChI=1S/C15H18N4OS2/c1-5-21-14-16-13-11(12-18-17-8(2)19(12)14)9-6-15(3,4)20-7-10(9)22-13/h5-7H2,1-4H3
InChIKeyBLTQPROQEVWBPY-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.61
Rot. Bonds2

About 7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 5175260) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID5175260
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC Name7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCSc1nc2sc3c(c2c2nnc(C)n12)CC(C)(C)OC3
InChIInChI=1S/C15H18N4OS2/c1-5-21-14-16-13-11(12-18-17-8(2)19(12)14)9-6-15(3,4)20-7-10(9)22-13/h5-7H2,1-4H3
InChIKeyBLTQPROQEVWBPY-UHFFFAOYSA-N
XLogP3.61
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 5175260) is 7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CCSc1nc2sc3c(c2c2nnc(C)n12)CC(C)(C)OC3.
What is the InChIKey of 7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is BLTQPROQEVWBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS2/c1-5-21-14-16-13-11(12-18-17-8(2)19(12)14)9-6-15(3,4)20-7-10(9)22-13/h5-7H2,1-4H3.
What are the key properties of 7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 334.47 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 5175260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).