4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C26H20FN3O3S2 — CID 50769959

IUPAC4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCCOc1ccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H20FN3O3S2/c1-2-33-19-11-7-17(8-12-19)21(31)15-34-26-29-22-20-4-3-13-28-24(20)35-23(22)25(32)30(26)14-16-5-9-18(27)10-6-16/h3-13H,2,14-15H2,1H3
InChIKeyGQBALPXZXJIWES-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.57
Rot. Bonds8

About 4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 50769959) has the molecular formula C26H20FN3O3S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID50769959
Molecular FormulaC26H20FN3O3S2
Molecular Weight505.60 g/mol
Exact Mass505.09
IUPAC Name4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCCOc1ccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H20FN3O3S2/c1-2-33-19-11-7-17(8-12-19)21(31)15-34-26-29-22-20-4-3-13-28-24(20)35-23(22)25(32)30(26)14-16-5-9-18(27)10-6-16/h3-13H,2,14-15H2,1H3
InChIKeyGQBALPXZXJIWES-UHFFFAOYSA-N
XLogP5.57
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 50769959) is 4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is CCOc1ccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is GQBALPXZXJIWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3S2/c1-2-33-19-11-7-17(8-12-19)21(31)15-34-26-29-22-20-4-3-13-28-24(20)35-23(22)25(32)30(26)14-16-5-9-18(27)10-6-16/h3-13H,2,14-15H2,1H3.
What are the key properties of 4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 505.60 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 50769959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).