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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide

C20H22N4O3S — CID 95797928

IUPAC2-(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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide
SMILESCCc1nn(CC(=O)N[C@@H](C)CCc2ccco2)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C20H22N4O3S/c1-3-17-22-23(19(26)16-11-14-8-10-28-20(14)24(16)17)12-18(25)21-13(2)6-7-15-5-4-9-27-15/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyBKHQZKINTPXRRS-ZDUSSCGKSA-N
MW398.49 g/mol
LogP3.00
Rot. Bonds7

About 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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide

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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide (PubChem CID 95797928) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide.

Molecular Properties

Compound Name2-(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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide
PubChem CID95797928
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-(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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide
SMILESCCc1nn(CC(=O)N[C@@H](C)CCc2ccco2)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C20H22N4O3S/c1-3-17-22-23(19(26)16-11-14-8-10-28-20(14)24(16)17)12-18(25)21-13(2)6-7-15-5-4-9-27-15/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyBKHQZKINTPXRRS-ZDUSSCGKSA-N
XLogP3.00
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide with MolForge

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Related Compounds

N-cyclobutyl-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 16670005
2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 20893856
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
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
N-[4-(furan-2-yl)butan-2-yl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 47010073
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-propan-2-ylacetamide
CID 16674686
3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide
CID 16671920
N-butan-2-yl-2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 53298229
2-[2-[4-(furan-2-yl)butan-2-ylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485713
N-[4-(furan-2-yl)butan-2-yl]-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 5308577
1-ethyl-N-[4-(furan-2-yl)butan-2-yl]-3-propan-2-ylpyrazole-5-carboxamide
CID 70726085
2-(9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-pyrimidin-4-ylacetamide
CID 172635157

Frequently Asked Questions

What is the IUPAC name of 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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide?
The IUPAC name of 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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide (CID 95797928) is 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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide.
What is the SMILES notation for 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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide?
The canonical SMILES for 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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide is CCc1nn(CC(=O)N[C@@H](C)CCc2ccco2)c(=O)c2cc3ccsc3n12.
What is the InChIKey of 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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide?
The InChIKey is BKHQZKINTPXRRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-3-17-22-23(19(26)16-11-14-8-10-28-20(14)24(16)17)12-18(25)21-13(2)6-7-15-5-4-9-27-15/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,21,25)/t13-/m0/s1.
What are the key properties of 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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide?
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-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.00, 7 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-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide is sourced from PubChem (CID 95797928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).