3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C20H20Cl2N2OS3 — CID 3385578

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCCC1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(Cl)cc4Cl)c23)CO1
InChIInChI=1S/C20H20Cl2N2OS3/c1-4-20(2)8-13-15(9-25-20)28-18-16(13)17(23-19(24-18)26-3)27-10-11-5-6-12(21)7-14(11)22/h5-7H,4,8-10H2,1-3H3
InChIKeyZMZXIUWPIDPQDX-UHFFFAOYSA-N
MW471.50 g/mol
LogP7.25
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 3385578) has the molecular formula C20H20Cl2N2OS3 and a molecular weight of 471.50 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID3385578
Molecular FormulaC20H20Cl2N2OS3
Molecular Weight471.50 g/mol
Exact Mass470.01
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCCC1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(Cl)cc4Cl)c23)CO1
InChIInChI=1S/C20H20Cl2N2OS3/c1-4-20(2)8-13-15(9-25-20)28-18-16(13)17(23-19(24-18)26-3)27-10-11-5-6-12(21)7-14(11)22/h5-7H,4,8-10H2,1-3H3
InChIKeyZMZXIUWPIDPQDX-UHFFFAOYSA-N
XLogP7.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 3385578) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CCC1(C)Cc2c(sc3nc(SC)nc(SCc4ccc(Cl)cc4Cl)c23)CO1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is ZMZXIUWPIDPQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2OS3/c1-4-20(2)8-13-15(9-25-20)28-18-16(13)17(23-19(24-18)26-3)27-10-11-5-6-12(21)7-14(11)22/h5-7H,4,8-10H2,1-3H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 471.50 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 3385578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).