ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate

C15H15ClN2O2S3 — CID 138556403

IUPACethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate
SMILESCCOC(=O)c1cc2c(s1)C1(CCn3ncc(Cl)c3-2)SCCS1
InChIInChI=1S/C15H15ClN2O2S3/c1-2-20-14(19)11-7-9-12-10(16)8-17-18(12)4-3-15(13(9)23-11)21-5-6-22-15/h7-8H,2-6H2,1H3
InChIKeyPEKHJJMHXPUWND-UHFFFAOYSA-N
MW386.95 g/mol
LogP4.48
Rot. Bonds2

About ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate

ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate (PubChem CID 138556403) has the molecular formula C15H15ClN2O2S3 and a molecular weight of 386.95 g/mol. Its IUPAC name is ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate.

Molecular Properties

Compound Nameethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate
PubChem CID138556403
Molecular FormulaC15H15ClN2O2S3
Molecular Weight386.95 g/mol
Exact Mass386.00
IUPAC Nameethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate
SMILESCCOC(=O)c1cc2c(s1)C1(CCn3ncc(Cl)c3-2)SCCS1
InChIInChI=1S/C15H15ClN2O2S3/c1-2-20-14(19)11-7-9-12-10(16)8-17-18(12)4-3-15(13(9)23-11)21-5-6-22-15/h7-8H,2-6H2,1H3
InChIKeyPEKHJJMHXPUWND-UHFFFAOYSA-N
XLogP4.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate with MolForge

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Related Compounds

N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138568060
ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate
CID 121234846
3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one
CID 161037082
ethyl 2-amino-4-(2,4-dichloro-5-hydroxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519282
ethyl 5-chloro-2-cyclopropylpyridine-3-carboxylate
CID 112694248
ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate
CID 58539987
ethyl 2-chloro-3-(trifluoromethyl)thieno[2,3-b]pyrazine-6-carboxylate
CID 177236659
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
CID 138556427
ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate
CID 71742725
ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 11232887
tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 155194335

Frequently Asked Questions

What is the IUPAC name of ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate?
The IUPAC name of ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate (CID 138556403) is ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate.
What is the SMILES notation for ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate?
The canonical SMILES for ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate is CCOC(=O)c1cc2c(s1)C1(CCn3ncc(Cl)c3-2)SCCS1.
What is the InChIKey of ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate?
The InChIKey is PEKHJJMHXPUWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S3/c1-2-20-14(19)11-7-9-12-10(16)8-17-18(12)4-3-15(13(9)23-11)21-5-6-22-15/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate?
ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate has a molecular weight of 386.95 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3'-chlorospiro[1,3-dithiolane-2,9'-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene]-12'-carboxylate is sourced from PubChem (CID 138556403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).