4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

C15H16N4O2S2 — CID 171977667

IUPAC4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESC=CCSc1n[nH]c2nc3sc4c(c3c(=O)n12)CC(C)(C)OC4
InChIInChI=1S/C15H16N4O2S2/c1-4-5-22-14-18-17-13-16-11-10(12(20)19(13)14)8-6-15(2,3)21-7-9(8)23-11/h4H,1,5-7H2,2-3H3,(H,16,17)
InChIKeyLKKQCYLLVRAXNJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.76
Rot. Bonds3

About 4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (PubChem CID 171977667) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.

Molecular Properties

Compound Name4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
PubChem CID171977667
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC Name4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESC=CCSc1n[nH]c2nc3sc4c(c3c(=O)n12)CC(C)(C)OC4
InChIInChI=1S/C15H16N4O2S2/c1-4-5-22-14-18-17-13-16-11-10(12(20)19(13)14)8-6-15(2,3)21-7-9(8)23-11/h4H,1,5-7H2,2-3H3,(H,16,17)
InChIKeyLKKQCYLLVRAXNJ-UHFFFAOYSA-N
XLogP2.76
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one with MolForge

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Related Compounds

2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid
CID 171977666
12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3719833
7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-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 22333425
2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
CID 7458262
12,12-dimethyl-7-(2-phenylethyl)-3-prop-2-enylsulfanyl-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 660767
2-[(12,12-dimethyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetonitrile
CID 3255801
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-12,12-dimethyl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1212975
methyl 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
CID 3344346
methyl 2-[[4-(4-methoxyphenyl)-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 1130137
4-(4-methoxyphenyl)-12,12-dimethyl-5-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2270483
4-benzyl-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1022841
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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The IUPAC name of 4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (CID 171977667) is 4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.
What is the SMILES notation for 4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The canonical SMILES for 4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is C=CCSc1n[nH]c2nc3sc4c(c3c(=O)n12)CC(C)(C)OC4.
What is the InChIKey of 4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The InChIKey is LKKQCYLLVRAXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-4-5-22-14-18-17-13-16-11-10(12(20)19(13)14)8-6-15(2,3)21-7-9(8)23-11/h4H,1,5-7H2,2-3H3,(H,16,17).
What are the key properties of 4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one has a molecular weight of 348.45 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is sourced from PubChem (CID 171977667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).