2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide

C22H16FN5O3S — CID 50826394

IUPAC2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1nc2c3scc(-c4ccc(F)cc4)c3ncn2c1=O
InChIInChI=1S/C22H16FN5O3S/c1-31-17-5-3-2-4-16(17)25-18(29)10-28-22(30)27-12-24-19-15(11-32-20(19)21(27)26-28)13-6-8-14(23)9-7-13/h2-9,11-12H,10H2,1H3,(H,25,29)
InChIKeyULEIEDLTKUKARF-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.56
Rot. Bonds5

About 2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide

2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 50826394) has the molecular formula C22H16FN5O3S and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID50826394
Molecular FormulaC22H16FN5O3S
Molecular Weight449.47 g/mol
Exact Mass449.10
IUPAC Name2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1nc2c3scc(-c4ccc(F)cc4)c3ncn2c1=O
InChIInChI=1S/C22H16FN5O3S/c1-31-17-5-3-2-4-16(17)25-18(29)10-28-22(30)27-12-24-19-15(11-32-20(19)21(27)26-28)13-6-8-14(23)9-7-13/h2-9,11-12H,10H2,1H3,(H,25,29)
InChIKeyULEIEDLTKUKARF-UHFFFAOYSA-N
XLogP3.56
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide with MolForge

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Related Compounds

methyl 2-[[2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate
CID 50826216
N-(3,4-dimethoxyphenyl)-2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50826252
ethyl 4-[[2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetyl]amino]benzoate
CID 50826291
N-(3,4-difluorophenyl)-2-[10-(4-methoxyphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50826178
N-(3-chloro-4-methoxyphenyl)-2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50826408
N-(2-methoxyphenyl)-2-(5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50826341
2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46383087
2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46383086
N-(2,5-dimethoxyphenyl)-2-[7-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45499761
N-(2-chloro-4-fluorophenyl)-2-[7-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45499723
N-(2-ethoxyphenyl)-2-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020247
N-(5-fluoro-2-methylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 30849624

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide (CID 50826394) is 2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cn1nc2c3scc(-c4ccc(F)cc4)c3ncn2c1=O.
What is the InChIKey of 2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is ULEIEDLTKUKARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3S/c1-31-17-5-3-2-4-16(17)25-18(29)10-28-22(30)27-12-24-19-15(11-32-20(19)21(27)26-28)13-6-8-14(23)9-7-13/h2-9,11-12H,10H2,1H3,(H,25,29).
What are the key properties of 2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide?
2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 449.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-fluorophenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 50826394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).