12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C19H16ClFN4O2S2 — CID 50743084

IUPAC12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESO=c1c2sccc2n2c(SCc3ccc(F)cc3Cl)nnc2n1CC1CCCO1
InChIInChI=1S/C19H16ClFN4O2S2/c20-14-8-12(21)4-3-11(14)10-29-19-23-22-18-24(9-13-2-1-6-27-13)17(26)16-15(25(18)19)5-7-28-16/h3-5,7-8,13H,1-2,6,9-10H2
InChIKeyYGETZXVNGADTOJ-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.37
Rot. Bonds5

About 12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 50743084) has the molecular formula C19H16ClFN4O2S2 and a molecular weight of 450.95 g/mol. Its IUPAC name is 12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID50743084
Molecular FormulaC19H16ClFN4O2S2
Molecular Weight450.95 g/mol
Exact Mass450.04
IUPAC Name12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESO=c1c2sccc2n2c(SCc3ccc(F)cc3Cl)nnc2n1CC1CCCO1
InChIInChI=1S/C19H16ClFN4O2S2/c20-14-8-12(21)4-3-11(14)10-29-19-23-22-18-24(9-13-2-1-6-27-13)17(26)16-15(25(18)19)5-7-28-16/h3-5,7-8,13H,1-2,6,9-10H2
InChIKeyYGETZXVNGADTOJ-UHFFFAOYSA-N
XLogP4.37
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-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 12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 50743084) is 12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-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 12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-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 12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is O=c1c2sccc2n2c(SCc3ccc(F)cc3Cl)nnc2n1CC1CCCO1.
What is the InChIKey of 12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is YGETZXVNGADTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2S2/c20-14-8-12(21)4-3-11(14)10-29-19-23-22-18-24(9-13-2-1-6-27-13)17(26)16-15(25(18)19)5-7-28-16/h3-5,7-8,13H,1-2,6,9-10H2.
What are the key properties of 12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-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 450.95 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-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 50743084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).