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

C20H21N5O2S — CID 50761970

IUPAC3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
SMILESCCn1c(=O)c2sccc2n2c(CCC(=O)NCCc3ccccc3)nnc12
InChIInChI=1S/C20H21N5O2S/c1-2-24-19(27)18-15(11-13-28-18)25-16(22-23-20(24)25)8-9-17(26)21-12-10-14-6-4-3-5-7-14/h3-7,11,13H,2,8-10,12H2,1H3,(H,21,26)
InChIKeyRVWCGFQIMQIXRJ-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.42
Rot. Bonds7

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

3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide (PubChem CID 50761970) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
PubChem CID50761970
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
SMILESCCn1c(=O)c2sccc2n2c(CCC(=O)NCCc3ccccc3)nnc12
InChIInChI=1S/C20H21N5O2S/c1-2-24-19(27)18-15(11-13-28-18)25-16(22-23-20(24)25)8-9-17(26)21-12-10-14-6-4-3-5-7-14/h3-7,11,13H,2,8-10,12H2,1H3,(H,21,26)
InChIKeyRVWCGFQIMQIXRJ-UHFFFAOYSA-N
XLogP2.42
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 50761827
N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761797
azane;methanediolate;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-(2-phenylethyl)butanamide
CID 161022065
4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 20904665
N-[2-(cyclohexen-1-yl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904635
3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide
CID 93071847
4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 20904640
N-[(2-fluorophenyl)methyl]-3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50743043
3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-prop-2-enylpropanamide
CID 50743146
N-[(4-fluorophenyl)methyl]-3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761947
3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid
CID 121020823
N-[(4-fluorophenyl)methyl]-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761768

Frequently Asked Questions

What is the IUPAC name of 3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide (CID 50761970) is 3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide is CCn1c(=O)c2sccc2n2c(CCC(=O)NCCc3ccccc3)nnc12.
What is the InChIKey of 3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide?
The InChIKey is RVWCGFQIMQIXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-2-24-19(27)18-15(11-13-28-18)25-16(22-23-20(24)25)8-9-17(26)21-12-10-14-6-4-3-5-7-14/h3-7,11,13H,2,8-10,12H2,1H3,(H,21,26).
What are the key properties of 3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide?
3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 395.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 50761970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).