4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one

C14H16N2O2S2 — CID 659275

IUPAC4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
SMILESCCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCS4)CO1
InChIInChI=1S/C14H16N2O2S2/c1-3-14(2)6-8-9(7-18-14)20-11-10(8)12(17)16-4-5-19-13(16)15-11/h3-7H2,1-2H3
InChIKeyCBNWCZFJCXVRNO-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.81
Rot. Bonds1

About 4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one

4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one (PubChem CID 659275) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one.

Molecular Properties

Compound Name4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
PubChem CID659275
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
SMILESCCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCS4)CO1
InChIInChI=1S/C14H16N2O2S2/c1-3-14(2)6-8-9(7-18-14)20-11-10(8)12(17)16-4-5-19-13(16)15-11/h3-7H2,1-2H3
InChIKeyCBNWCZFJCXVRNO-UHFFFAOYSA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one with MolForge

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Related Compounds

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CID 916049
6,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 826345
3-ethyl-6,6-dimethyl-2-(propylthio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 5210678
2-(dimethylamino)-3,6,6-trimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 657986
ethyl [(6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 658743
6-ethyl-2-(ethylthio)-6-methyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3814070
6,6-dimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 740872
[(3-cyclohexyl-6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 658195
methyl {[6,6-dimethyl-3-(2-methyl-2-propenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
CID 1130139
8-ethyl-8-methyl-3,4,7,10-tetrahydro-2H,6H,8H-pyrano[4'',3'':4',5']thieno[2',3':4,5]pyrimido[2,1-b][1,3]thiazin-6-one
CID 2862968
3-benzyl-6-ethyl-6-methyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2876150
3-benzyl-6-ethyl-6-methyl-2-((2-methylallyl)thio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3760518

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The IUPAC name of 4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one (CID 659275) is 4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one.
What is the SMILES notation for 4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The canonical SMILES for 4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one is CCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCS4)CO1.
What is the InChIKey of 4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The InChIKey is CBNWCZFJCXVRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-3-14(2)6-8-9(7-18-14)20-11-10(8)12(17)16-4-5-19-13(16)15-11/h3-7H2,1-2H3.
What are the key properties of 4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one has a molecular weight of 308.43 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-5-oxa-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one is sourced from PubChem (CID 659275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).