10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C24H20ClFN2O2S2 — CID 4516432

IUPAC10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCOc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C24H20ClFN2O2S2/c1-2-30-15-11-9-14(10-12-15)28-23(29)21-16-5-3-8-20(16)32-22(21)27-24(28)31-13-17-18(25)6-4-7-19(17)26/h4,6-7,9-12H,2-3,5,8,13H2,1H3
InChIKeyRCNMKUFAMPVHCL-UHFFFAOYSA-N
MW487.02 g/mol
LogP6.42
Rot. Bonds6

About 10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 4516432) has the molecular formula C24H20ClFN2O2S2 and a molecular weight of 487.02 g/mol. Its IUPAC name is 10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID4516432
Molecular FormulaC24H20ClFN2O2S2
Molecular Weight487.02 g/mol
Exact Mass486.06
IUPAC Name10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCOc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C24H20ClFN2O2S2/c1-2-30-15-11-9-14(10-12-15)28-23(29)21-16-5-3-8-20(16)32-22(21)27-24(28)31-13-17-18(25)6-4-7-19(17)26/h4,6-7,9-12H,2-3,5,8,13H2,1H3
InChIKeyRCNMKUFAMPVHCL-UHFFFAOYSA-N
XLogP6.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

11-(4-ethoxyphenyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5158533
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5042781
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858
N-[(2,3-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4513250
11-(4-chlorophenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41032596
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 4513088
2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135598874
N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3699209
2-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3808414
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 4054441
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 3490477
3-(4-chlorophenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577260

Frequently Asked Questions

What is the IUPAC name of 10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 4516432) is 10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCOc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of 10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is RCNMKUFAMPVHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O2S2/c1-2-30-15-11-9-14(10-12-15)28-23(29)21-16-5-3-8-20(16)32-22(21)27-24(28)31-13-17-18(25)6-4-7-19(17)26/h4,6-7,9-12H,2-3,5,8,13H2,1H3.
What are the key properties of 10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 487.02 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 4516432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).