2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide

C19H20N4O3S — CID 20893774

IUPAC2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide
SMILESCCc1nn(C(CC)C(=O)NCc2cccs2)c(=O)c2cc3occc3n12
InChIInChI=1S/C19H20N4O3S/c1-3-13(18(24)20-11-12-6-5-9-27-12)23-19(25)15-10-16-14(7-8-26-16)22(15)17(4-2)21-23/h5-10,13H,3-4,11H2,1-2H3,(H,20,24)
InChIKeyHSGYGWFWOVBNDI-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.13
Rot. Bonds6

About 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide

2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 20893774) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide
PubChem CID20893774
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide
SMILESCCc1nn(C(CC)C(=O)NCc2cccs2)c(=O)c2cc3occc3n12
InChIInChI=1S/C19H20N4O3S/c1-3-13(18(24)20-11-12-6-5-9-27-12)23-19(25)15-10-16-14(7-8-26-16)22(15)17(4-2)21-23/h5-10,13H,3-4,11H2,1-2H3,(H,20,24)
InChIKeyHSGYGWFWOVBNDI-UHFFFAOYSA-N
XLogP3.13
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide with MolForge

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Related Compounds

2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 126458643
2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 20893743
N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893793
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)-N-(thiophen-2-ylmethyl)acetamide
CID 16669763
(2S,3S)-2-amino-3-methyl-N-(thiophen-2-ylmethyl)pentanamide
CID 42307464
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
1-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea
CID 122244431
2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid
CID 53212574
2-(hydroxymethyl)-3-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 115187274
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
(2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide
CID 96548280
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,2-diphenylacetamide
CID 4782981

Frequently Asked Questions

What is the IUPAC name of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide (CID 20893774) is 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide is CCc1nn(C(CC)C(=O)NCc2cccs2)c(=O)c2cc3occc3n12.
What is the InChIKey of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is HSGYGWFWOVBNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-3-13(18(24)20-11-12-6-5-9-27-12)23-19(25)15-10-16-14(7-8-26-16)22(15)17(4-2)21-23/h5-10,13H,3-4,11H2,1-2H3,(H,20,24).
What are the key properties of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide?
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 384.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 20893774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).