13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one

C15H18N2O2S2 — CID 2862968

IUPAC13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one
SMILESCCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCCS4)CO1
InChIInChI=1S/C15H18N2O2S2/c1-3-15(2)7-9-10(8-19-15)21-12-11(9)13(18)17-5-4-6-20-14(17)16-12/h3-8H2,1-2H3
InChIKeyPMMWPHSRAUSQMU-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.20
Rot. Bonds1

About 13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one

13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one (PubChem CID 2862968) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one.

Molecular Properties

Compound Name13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one
PubChem CID2862968
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one
SMILESCCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCCS4)CO1
InChIInChI=1S/C15H18N2O2S2/c1-3-15(2)7-9-10(8-19-15)21-12-11(9)13(18)17-5-4-6-20-14(17)16-12/h3-8H2,1-2H3
InChIKeyPMMWPHSRAUSQMU-UHFFFAOYSA-N
XLogP3.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one with MolForge

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Related Compounds

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6,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
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2-(dimethylamino)-3,6,6-trimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
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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
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6,6-dimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
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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
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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
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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one?
The IUPAC name of 13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one (CID 2862968) is 13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one.
What is the SMILES notation for 13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one?
The canonical SMILES for 13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one is CCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCCS4)CO1.
What is the InChIKey of 13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one?
The InChIKey is PMMWPHSRAUSQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-3-15(2)7-9-10(8-19-15)21-12-11(9)13(18)17-5-4-6-20-14(17)16-12/h3-8H2,1-2H3.
What are the key properties of 13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one?
13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one has a molecular weight of 322.46 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-13-methyl-14-oxa-4,17-dithia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one is sourced from PubChem (CID 2862968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).