ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate

C18H24N3O3S2+ — CID 9283057

IUPACethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C[NH+]2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C18H23N3O3S2/c1-2-24-15(22)11-25-17-16-12-4-3-5-13(12)26-18(16)20-14(19-17)10-21-6-8-23-9-7-21/h2-11H2,1H3/p+1
InChIKeyYQVBWMRSCGVQSS-UHFFFAOYSA-O
MW394.54 g/mol
LogP1.25
Rot. Bonds6

About ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate

ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate (PubChem CID 9283057) has the molecular formula C18H24N3O3S2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate
PubChem CID9283057
Molecular FormulaC18H24N3O3S2+
Molecular Weight394.54 g/mol
Exact Mass394.13
IUPAC Nameethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C[NH+]2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C18H23N3O3S2/c1-2-24-15(22)11-25-17-16-12-4-3-5-13(12)26-18(16)20-14(19-17)10-21-6-8-23-9-7-21/h2-11H2,1H3/p+1
InChIKeyYQVBWMRSCGVQSS-UHFFFAOYSA-O
XLogP1.25
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate
CID 9311754
ethyl 2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 9283056
methyl 4-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]butanoate
CID 9195746
4-[(12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)methyl]morpholin-4-ium
CID 2686201
(2R,6R)-2,6-dimethyl-4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 9211284
ethyl 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 912961
4-[[12-(2,4-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9195811
N-(2-morpholin-4-ium-4-ylethyl)-10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9282515
ethyl 3,5-bis[(2-ethoxy-2-oxoethyl)sulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 3529467
4-[[12-(2-chloro-5-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 2685983
ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
CID 2671971

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate (CID 9283057) is ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate is CCOC(=O)CSc1nc(C[NH+]2CCOCC2)nc2sc3c(c12)CCC3.
What is the InChIKey of ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate?
The InChIKey is YQVBWMRSCGVQSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O3S2/c1-2-24-15(22)11-25-17-16-12-4-3-5-13(12)26-18(16)20-14(19-17)10-21-6-8-23-9-7-21/h2-11H2,1H3/p+1.
What are the key properties of ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate?
ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate has a molecular weight of 394.54 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate is sourced from PubChem (CID 9283057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).