12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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

C22H24N4O2S2 — CID 2927980

IUPAC12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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(SCCc4ccccc4)n32)CO1
InChIInChI=1S/C22H24N4O2S2/c1-4-22(2)12-15-16(13-28-22)30-19-17(15)18(27)25(3)20-23-24-21(26(19)20)29-11-10-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3
InChIKeyXJNQOXPPJPGDRX-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.22
Rot. Bonds5

About 12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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

12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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 2927980) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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 Name12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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 CID2927980
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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(SCCc4ccccc4)n32)CO1
InChIInChI=1S/C22H24N4O2S2/c1-4-22(2)12-15-16(13-28-22)30-19-17(15)18(27)25(3)20-23-24-21(26(19)20)29-11-10-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3
InChIKeyXJNQOXPPJPGDRX-UHFFFAOYSA-N
XLogP4.22
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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 12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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 12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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 2927980) is 12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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 12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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 12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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(SCCc4ccccc4)n32)CO1.
What is the InChIKey of 12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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 XJNQOXPPJPGDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-4-22(2)12-15-16(13-28-22)30-19-17(15)18(27)25(3)20-23-24-21(26(19)20)29-11-10-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3.
What are the key properties of 12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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?
12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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 440.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-7,12-dimethyl-3-(2-phenylethylsulfanyl)-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 2927980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).