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

C21H22Cl2N2OS3 — CID 2020610

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCC(C)Sc1nc(SCc2ccc(Cl)cc2Cl)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C21H22Cl2N2OS3/c1-11(2)28-20-24-18(27-10-12-5-6-13(22)7-15(12)23)17-14-8-21(3,4)26-9-16(14)29-19(17)25-20/h5-7,11H,8-10H2,1-4H3
InChIKeyMTVYAYPZPLQBRQ-UHFFFAOYSA-N
MW485.53 g/mol
LogP7.64
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-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]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 2020610) has the molecular formula C21H22Cl2N2OS3 and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-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]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID2020610
Molecular FormulaC21H22Cl2N2OS3
Molecular Weight485.53 g/mol
Exact Mass484.03
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCC(C)Sc1nc(SCc2ccc(Cl)cc2Cl)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C21H22Cl2N2OS3/c1-11(2)28-20-24-18(27-10-12-5-6-13(22)7-15(12)23)17-14-8-21(3,4)26-9-16(14)29-19(17)25-20/h5-7,11H,8-10H2,1-4H3
InChIKeyMTVYAYPZPLQBRQ-UHFFFAOYSA-N
XLogP7.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene 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 3-[(2,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-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]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 2020610) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-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]-12,12-dimethyl-5-propan-2-ylsulfanyl-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]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CC(C)Sc1nc(SCc2ccc(Cl)cc2Cl)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is MTVYAYPZPLQBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2OS3/c1-11(2)28-20-24-18(27-10-12-5-6-13(22)7-15(12)23)17-14-8-21(3,4)26-9-16(14)29-19(17)25-20/h5-7,11H,8-10H2,1-4H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-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]-12,12-dimethyl-5-propan-2-ylsulfanyl-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 485.53 g/mol, XLogP of 7.64, 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]-12,12-dimethyl-5-propan-2-ylsulfanyl-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 2020610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).