3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C21H22N4O2S2 — CID 659204

IUPAC3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCc4ccccc4)n32)CO1
InChIInChI=1S/C21H22N4O2S2/c1-4-21(2)10-14-15(11-27-21)29-18-16(14)17(26)24(3)19-22-23-20(25(18)19)28-12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
InChIKeyREBTVHKWFHLKDS-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.18
Rot. Bonds4

About 3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 659204) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID659204
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCc4ccccc4)n32)CO1
InChIInChI=1S/C21H22N4O2S2/c1-4-21(2)10-14-15(11-27-21)29-18-16(14)17(26)24(3)19-22-23-20(25(18)19)28-12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
InChIKeyREBTVHKWFHLKDS-UHFFFAOYSA-N
XLogP4.18
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 659204) is 3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCc4ccccc4)n32)CO1.
What is the InChIKey of 3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is REBTVHKWFHLKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-4-21(2)10-14-15(11-27-21)29-18-16(14)17(26)24(3)19-22-23-20(25(18)19)28-12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 426.57 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-12-ethyl-7,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 659204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).