methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate

C14H16N2O3S2 — CID 867980

IUPACmethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C14H16N2O3S2/c1-3-16-13(18)11-8-5-4-6-9(8)21-12(11)15-14(16)20-7-10(17)19-2/h3-7H2,1-2H3
InChIKeyAKIDQGCPFLJAFS-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.23
Rot. Bonds4

About methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate

methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate (PubChem CID 867980) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
PubChem CID867980
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Namemethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C14H16N2O3S2/c1-3-16-13(18)11-8-5-4-6-9(8)21-12(11)15-14(16)20-7-10(17)19-2/h3-7H2,1-2H3
InChIKeyAKIDQGCPFLJAFS-UHFFFAOYSA-N
XLogP2.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate with MolForge

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Related Compounds

2-[(4-hydroxy-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 1580737
5-Methyl-6-prop-2-ynylsulfanyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one
CID 1761880
1,2,3,6,7,8,9,10-Octahydro-12H-cyclopenta[4',5']thieno[2',3':4,5]pyrimido[1,2-a]azepin-12-one
CID 621392
ethyl 2-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-3-yl)acetate
CID 801055
2-((3-allyl-4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)-N,N-dimethylacetamide
CID 2142605
3-methyl-2-(methylsulfanyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 2258983
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 4307851
1,2,3,5,6,7-Hexahydro-9-thia-4a,8-diaza-cyclopenta[a]-s-indacen-4-one
CID 615939
2,3,6,7,8,9-Hexahydro-1H,11H-cyclopenta[4,5]thieno[2,3-d]pyrido[1,2-a]pyrimidin-11-one
CID 618745
Ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 704289
2-[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 829354
ethyl 4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate
CID 1580733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate (CID 867980) is methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate is CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
The InChIKey is AKIDQGCPFLJAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-3-16-13(18)11-8-5-4-6-9(8)21-12(11)15-14(16)20-7-10(17)19-2/h3-7H2,1-2H3.
What are the key properties of methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate has a molecular weight of 324.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate is sourced from PubChem (CID 867980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).