(2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide

C20H18N4O3S — CID 94069479

IUPAC(2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide
SMILESCCOc1ccc(NC(=O)[C@@H](C)n2cnc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C20H18N4O3S/c1-3-27-14-8-6-13(7-9-14)23-18(25)12(2)24-11-22-16-15-5-4-10-21-19(15)28-17(16)20(24)26/h4-12H,3H2,1-2H3,(H,23,25)/t12-/m1/s1
InChIKeyRHULBWGDYXAIMG-GFCCVEGCSA-N
MW394.46 g/mol
LogP3.60
Rot. Bonds5

About (2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide

(2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide (PubChem CID 94069479) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is (2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide
PubChem CID94069479
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name(2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide
SMILESCCOc1ccc(NC(=O)[C@@H](C)n2cnc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C20H18N4O3S/c1-3-27-14-8-6-13(7-9-14)23-18(25)12(2)24-11-22-16-15-5-4-10-21-19(15)28-17(16)20(24)26/h4-12H,3H2,1-2H3,(H,23,25)/t12-/m1/s1
InChIKeyRHULBWGDYXAIMG-GFCCVEGCSA-N
XLogP3.60
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide with MolForge

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide
CID 94069482
N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760955
ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate
CID 50760969
N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50761015
(2S)-N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069465
methyl 4-[[(2S)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoyl]amino]benzoate
CID 94069521
N-(2,5-dimethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760900
(2R)-N-(2,6-dimethylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069454
(2S)-N-(2-ethylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069434
N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50761001
3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44638658
ethyl 4-[[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetyl]amino]benzoate
CID 50807197

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide?
The IUPAC name of (2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide (CID 94069479) is (2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide.
What is the SMILES notation for (2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide?
The canonical SMILES for (2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide is CCOc1ccc(NC(=O)[C@@H](C)n2cnc3c(sc4ncccc43)c2=O)cc1.
What is the InChIKey of (2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide?
The InChIKey is RHULBWGDYXAIMG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-27-14-8-6-13(7-9-14)23-18(25)12(2)24-11-22-16-15-5-4-10-21-19(15)28-17(16)20(24)26/h4-12H,3H2,1-2H3,(H,23,25)/t12-/m1/s1.
What are the key properties of (2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide?
(2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide has a molecular weight of 394.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-ethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide is sourced from PubChem (CID 94069479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).