13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

C25H19Cl2N3O2S2 — CID 3819682

IUPAC13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCc5ccc(Cl)cc5Cl)ncnc4c23)CO1
InChIInChI=1S/C25H19Cl2N3O2S2/c1-25(2)9-15-16(10-32-25)20(18-4-3-7-31-18)30-23-19(15)21-22(34-23)24(29-12-28-21)33-11-13-5-6-14(26)8-17(13)27/h3-8,12H,9-11H2,1-2H3
InChIKeyDZDUXBDEHWKMDR-UHFFFAOYSA-N
MW528.49 g/mol
LogP7.95
Rot. Bonds4

About 13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (PubChem CID 3819682) has the molecular formula C25H19Cl2N3O2S2 and a molecular weight of 528.49 g/mol. Its IUPAC name is 13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

Molecular Properties

Compound Name13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
PubChem CID3819682
Molecular FormulaC25H19Cl2N3O2S2
Molecular Weight528.49 g/mol
Exact Mass527.03
IUPAC Name13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCc5ccc(Cl)cc5Cl)ncnc4c23)CO1
InChIInChI=1S/C25H19Cl2N3O2S2/c1-25(2)9-15-16(10-32-25)20(18-4-3-7-31-18)30-23-19(15)21-22(34-23)24(29-12-28-21)33-11-13-5-6-14(26)8-17(13)27/h3-8,12H,9-11H2,1-2H3
InChIKeyDZDUXBDEHWKMDR-UHFFFAOYSA-N
XLogP7.95
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The IUPAC name of 13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (CID 3819682) is 13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.
What is the SMILES notation for 13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The canonical SMILES for 13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCc5ccc(Cl)cc5Cl)ncnc4c23)CO1.
What is the InChIKey of 13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The InChIKey is DZDUXBDEHWKMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O2S2/c1-25(2)9-15-16(10-32-25)20(18-4-3-7-31-18)30-23-19(15)21-22(34-23)24(29-12-28-21)33-11-13-5-6-14(26)8-17(13)27/h3-8,12H,9-11H2,1-2H3.
What are the key properties of 13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene has a molecular weight of 528.49 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2,4-dichlorophenyl)methylsulfanyl]-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is sourced from PubChem (CID 3819682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).