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

C21H14ClFN4OS2 — CID 50770750

IUPAC12-[(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
SMILESO=c1c2sccc2n2c(SCc3ccccc3Cl)nnc2n1Cc1ccc(F)cc1
InChIInChI=1S/C21H14ClFN4OS2/c22-16-4-2-1-3-14(16)12-30-21-25-24-20-26(11-13-5-7-15(23)8-6-13)19(28)18-17(27(20)21)9-10-29-18/h1-10H,11-12H2
InChIKeyDWEBXWQWJXEVRQ-UHFFFAOYSA-N
MW456.96 g/mol
LogP5.24
Rot. Bonds5

About 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

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 (PubChem CID 50770750) has the molecular formula C21H14ClFN4OS2 and a molecular weight of 456.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[(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
PubChem CID50770750
Molecular FormulaC21H14ClFN4OS2
Molecular Weight456.96 g/mol
Exact Mass456.03
IUPAC Name12-[(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
SMILESO=c1c2sccc2n2c(SCc3ccccc3Cl)nnc2n1Cc1ccc(F)cc1
InChIInChI=1S/C21H14ClFN4OS2/c22-16-4-2-1-3-14(16)12-30-21-25-24-20-26(11-13-5-7-15(23)8-6-13)19(28)18-17(27(20)21)9-10-29-18/h1-10H,11-12H2
InChIKeyDWEBXWQWJXEVRQ-UHFFFAOYSA-N
XLogP5.24
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.96
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-[(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
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
N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50784950
8-benzyl-12-[(2,5-dimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770773
12-[(4-fluorophenyl)methylsulfanyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770394
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
N-(2,6-dimethylphenyl)-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785030
8-benzyl-12-[(3-bromophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770369
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-[(3-methylphenyl)methylsulfanyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770408
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2sccc2n2c(SCc3ccccc3Cl)nnc2n1Cc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is DWEBXWQWJXEVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4OS2/c22-16-4-2-1-3-14(16)12-30-21-25-24-20-26(11-13-5-7-15(23)8-6-13)19(28)18-17(27(20)21)9-10-29-18/h1-10H,11-12H2.
What are the key properties of 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?
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 has a molecular weight of 456.96 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50770750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).