[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate

C18H20N4O4S — CID 8006861

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate
SMILESCN(CCC#N)C(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C18H20N4O4S/c1-22(9-3-8-19)14(23)10-26-15(24)7-6-13-20-17(25)16-11-4-2-5-12(11)27-18(16)21-13/h2-7,9-10H2,1H3,(H,20,21,25)
InChIKeyXESYJXYOJBYXEQ-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.32
Rot. Bonds7

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate (PubChem CID 8006861) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate
PubChem CID8006861
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate
SMILESCN(CCC#N)C(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C18H20N4O4S/c1-22(9-3-8-19)14(23)10-26-15(24)7-6-13-20-17(25)16-11-4-2-5-12(11)27-18(16)21-13/h2-7,9-10H2,1H3,(H,20,21,25)
InChIKeyXESYJXYOJBYXEQ-UHFFFAOYSA-N
XLogP1.32
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7173277
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42984909
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42966176
N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24595135
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7151730
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 2099181
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42966171
pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 18287021
[(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate
CID 93183583
5-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pentanoic acid
CID 43447250
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 2094305
N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 86932668

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate (CID 8006861) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate is CN(CCC#N)C(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate?
The InChIKey is XESYJXYOJBYXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-22(9-3-8-19)14(23)10-26-15(24)7-6-13-20-17(25)16-11-4-2-5-12(11)27-18(16)21-13/h2-7,9-10H2,1H3,(H,20,21,25).
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate has a molecular weight of 388.45 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate is sourced from PubChem (CID 8006861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).