12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one

C16H18N4O3S — CID 16669926

IUPAC12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
SMILESCCc1nn(CC(=O)N2CCOCC2)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C16H18N4O3S/c1-2-13-17-19(10-14(21)18-4-6-23-7-5-18)15(22)12-9-11-3-8-24-16(11)20(12)13/h3,8-9H,2,4-7,10H2,1H3
InChIKeyNKCBHKFELVZXMF-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.13
Rot. Bonds3

About 12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one

12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one (PubChem CID 16669926) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one.

Molecular Properties

Compound Name12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
PubChem CID16669926
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
SMILESCCc1nn(CC(=O)N2CCOCC2)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C16H18N4O3S/c1-2-13-17-19(10-14(21)18-4-6-23-7-5-18)15(22)12-9-11-3-8-24-16(11)20(12)13/h3,8-9H,2,4-7,10H2,1H3
InChIKeyNKCBHKFELVZXMF-UHFFFAOYSA-N
XLogP1.13
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one with MolForge

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Related Compounds

2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16671898
ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate
CID 169150019
10-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20884375
2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 16669942
5-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-one
CID 46952351
2-(4-ethylphenyl)-7-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 22513303
N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16670885
ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate
CID 45106339
9-methoxy-4-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-[1,2,4]triazino[4,5-a]indol-1-one
CID 20884799
N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 126468463
10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893463
ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 168797397

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one?
The IUPAC name of 12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one (CID 16669926) is 12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one.
What is the SMILES notation for 12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one?
The canonical SMILES for 12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one is CCc1nn(CC(=O)N2CCOCC2)c(=O)c2cc3ccsc3n12.
What is the InChIKey of 12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one?
The InChIKey is NKCBHKFELVZXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-2-13-17-19(10-14(21)18-4-6-23-7-5-18)15(22)12-9-11-3-8-24-16(11)20(12)13/h3,8-9H,2,4-7,10H2,1H3.
What are the key properties of 12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one?
12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one has a molecular weight of 346.41 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one is sourced from PubChem (CID 16669926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).