8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C23H19FN4O2S2 — CID 50770329

IUPAC8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCOc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3ccccc3F)nnc12
InChIInChI=1S/C23H19FN4O2S2/c1-2-30-19-10-6-4-7-15(19)13-27-21(29)20-18(11-12-31-20)28-22(27)25-26-23(28)32-14-16-8-3-5-9-17(16)24/h3-12H,2,13-14H2,1H3
InChIKeyTWDWTSACOXRFQZ-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.98
Rot. Bonds7

About 8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 50770329) has the molecular formula C23H19FN4O2S2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID50770329
Molecular FormulaC23H19FN4O2S2
Molecular Weight466.56 g/mol
Exact Mass466.09
IUPAC Name8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCOc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3ccccc3F)nnc12
InChIInChI=1S/C23H19FN4O2S2/c1-2-30-19-10-6-4-7-15(19)13-27-21(29)20-18(11-12-31-20)28-22(27)25-26-23(28)32-14-16-8-3-5-9-17(16)24/h3-12H,2,13-14H2,1H3
InChIKeyTWDWTSACOXRFQZ-UHFFFAOYSA-N
XLogP4.98
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-[(4-chlorophenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770405
8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50743157
12-butylsulfanyl-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770780
12-[(2-chlorophenyl)methylsulfanyl]-8-[(4-fluorophenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770750
8-[(2-methoxyphenyl)methyl]-12-[(3-methylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770607
12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770694
8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770693
12-[(2-methylphenyl)methylsulfanyl]-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770469
8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50743166
12-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770572
12-[(4-chlorophenyl)methylsulfanyl]-8-[(4-ethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770557
5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769954

Frequently Asked Questions

What is the IUPAC name of 8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 50770329) is 8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CCOc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3ccccc3F)nnc12.
What is the InChIKey of 8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is TWDWTSACOXRFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S2/c1-2-30-19-10-6-4-7-15(19)13-27-21(29)20-18(11-12-31-20)28-22(27)25-26-23(28)32-14-16-8-3-5-9-17(16)24/h3-12H,2,13-14H2,1H3.
What are the key properties of 8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 466.56 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 50770329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).