5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C21H19Cl2N3O3S — CID 3432050

IUPAC5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc(COc4ccc(Cl)c(Cl)c4)o2)N3)C1
InChIInChI=1S/C21H19Cl2N3O3S/c1-26-7-6-13-17(9-26)30-21-18(13)20(27)24-19(25-21)16-5-3-12(29-16)10-28-11-2-4-14(22)15(23)8-11/h2-5,8,19,25H,6-7,9-10H2,1H3,(H,24,27)
InChIKeyIHQDTMCPSXRLRE-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.07
Rot. Bonds4

About 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3432050) has the molecular formula C21H19Cl2N3O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3432050
Molecular FormulaC21H19Cl2N3O3S
Molecular Weight464.37 g/mol
Exact Mass463.05
IUPAC Name5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc(COc4ccc(Cl)c(Cl)c4)o2)N3)C1
InChIInChI=1S/C21H19Cl2N3O3S/c1-26-7-6-13-17(9-26)30-21-18(13)20(27)24-19(25-21)16-5-3-12(29-16)10-28-11-2-4-14(22)15(23)8-11/h2-5,8,19,25H,6-7,9-10H2,1H3,(H,24,27)
InChIKeyIHQDTMCPSXRLRE-UHFFFAOYSA-N
XLogP5.07
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3432050) is 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)NC(c2ccc(COc4ccc(Cl)c(Cl)c4)o2)N3)C1.
What is the InChIKey of 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is IHQDTMCPSXRLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S/c1-26-7-6-13-17(9-26)30-21-18(13)20(27)24-19(25-21)16-5-3-12(29-16)10-28-11-2-4-14(22)15(23)8-11/h2-5,8,19,25H,6-7,9-10H2,1H3,(H,24,27).
What are the key properties of 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 464.37 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3432050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).