2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide

C14H17N5O2S — CID 126468490

IUPAC2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide
SMILESCCc1c(C)sc2ncn3c(=O)n(CC(=O)N(C)C)nc3c12
InChIInChI=1S/C14H17N5O2S/c1-5-9-8(2)22-13-11(9)12-16-19(6-10(20)17(3)4)14(21)18(12)7-15-13/h7H,5-6H2,1-4H3
InChIKeyAZVLWJHPZHYJRG-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.06
Rot. Bonds3

About 2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide

2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide (PubChem CID 126468490) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide
PubChem CID126468490
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide
SMILESCCc1c(C)sc2ncn3c(=O)n(CC(=O)N(C)C)nc3c12
InChIInChI=1S/C14H17N5O2S/c1-5-9-8(2)22-13-11(9)12-16-19(6-10(20)17(3)4)14(21)18(12)7-15-13/h7H,5-6H2,1-4H3
InChIKeyAZVLWJHPZHYJRG-UHFFFAOYSA-N
XLogP1.06
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide with MolForge

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Related Compounds

12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
CID 46950468
2-(11,12-dimethyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 53043523
2-(11,12-dimethyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53074185
2-(11,12-dimethyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N-(6-methyl-2-pyridinyl)acetamide
CID 95797905
2-(12-ethyl-11-methyl-5-oxo-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N-propan-2-ylacetamide
CID 16670824
4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
CID 95797966
N-[(4-methylphenyl)methyl]-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53074276
N-(2-methylphenyl)-2-(5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53043506
N-(2,5-dimethylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53043522
(13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one
CID 92584362
N-(3,4-dimethylphenyl)-2-(5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53074218
N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53074282

Frequently Asked Questions

What is the IUPAC name of 2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide?
The IUPAC name of 2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide (CID 126468490) is 2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide?
The canonical SMILES for 2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide is CCc1c(C)sc2ncn3c(=O)n(CC(=O)N(C)C)nc3c12.
What is the InChIKey of 2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide?
The InChIKey is AZVLWJHPZHYJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-5-9-8(2)22-13-11(9)12-16-19(6-10(20)17(3)4)14(21)18(12)7-15-13/h7H,5-6H2,1-4H3.
What are the key properties of 2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide?
2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide has a molecular weight of 319.39 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide is sourced from PubChem (CID 126468490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).