(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate

C17H12N4O5S — CID 55728353

IUPAC(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCn1c(=O)c2sccc2n2c(COC(=O)c3ccc4c(c3)OCO4)nnc12
InChIInChI=1S/C17H12N4O5S/c1-20-15(22)14-10(4-5-27-14)21-13(18-19-17(20)21)7-24-16(23)9-2-3-11-12(6-9)26-8-25-11/h2-6H,7-8H2,1H3
InChIKeySSMSHFLIJJIJQQ-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.73
Rot. Bonds3

About (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate

(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 55728353) has the molecular formula C17H12N4O5S and a molecular weight of 384.37 g/mol. Its IUPAC name is (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate
PubChem CID55728353
Molecular FormulaC17H12N4O5S
Molecular Weight384.37 g/mol
Exact Mass384.05
IUPAC Name(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCn1c(=O)c2sccc2n2c(COC(=O)c3ccc4c(c3)OCO4)nnc12
InChIInChI=1S/C17H12N4O5S/c1-20-15(22)14-10(4-5-27-14)21-13(18-19-17(20)21)7-24-16(23)9-2-3-11-12(6-9)26-8-25-11/h2-6H,7-8H2,1H3
InChIKeySSMSHFLIJJIJQQ-UHFFFAOYSA-N
XLogP1.73
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate
CID 55728385
12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 47055025
ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate
CID 55822901
(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55995730
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate
CID 55731725
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 111332613
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-phenylbutanamide
CID 6624747
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 18085406
methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate
CID 60509468
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43040441
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 20946589

Frequently Asked Questions

What is the IUPAC name of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate (CID 55728353) is (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate is Cn1c(=O)c2sccc2n2c(COC(=O)c3ccc4c(c3)OCO4)nnc12.
What is the InChIKey of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is SSMSHFLIJJIJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5S/c1-20-15(22)14-10(4-5-27-14)21-13(18-19-17(20)21)7-24-16(23)9-2-3-11-12(6-9)26-8-25-11/h2-6H,7-8H2,1H3.
What are the key properties of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate?
(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 384.37 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 55728353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).