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

C20H17Cl2N3O2S — CID 3558290

IUPAC5-[5-(3,5-dichlorophenyl)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(-c4cc(Cl)cc(Cl)c4)o2)N3)C1
InChIInChI=1S/C20H17Cl2N3O2S/c1-25-5-4-13-16(9-25)28-20-17(13)19(26)23-18(24-20)15-3-2-14(27-15)10-6-11(21)8-12(22)7-10/h2-3,6-8,18,24H,4-5,9H2,1H3,(H,23,26)
InChIKeySKIOCWAJIPXETG-UHFFFAOYSA-N
MW434.35 g/mol
LogP5.16
Rot. Bonds2

About 5-[5-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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 3558290) has the molecular formula C20H17Cl2N3O2S and a molecular weight of 434.35 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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 CID3558290
Molecular FormulaC20H17Cl2N3O2S
Molecular Weight434.35 g/mol
Exact Mass433.04
IUPAC Name5-[5-(3,5-dichlorophenyl)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(-c4cc(Cl)cc(Cl)c4)o2)N3)C1
InChIInChI=1S/C20H17Cl2N3O2S/c1-25-5-4-13-16(9-25)28-20-17(13)19(26)23-18(24-20)15-3-2-14(27-15)10-6-11(21)8-12(22)7-10/h2-3,6-8,18,24H,4-5,9H2,1H3,(H,23,26)
InChIKeySKIOCWAJIPXETG-UHFFFAOYSA-N
XLogP5.16
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[5-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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 3558290) is 5-[5-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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(-c4cc(Cl)cc(Cl)c4)o2)N3)C1.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)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 SKIOCWAJIPXETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S/c1-25-5-4-13-16(9-25)28-20-17(13)19(26)23-18(24-20)15-3-2-14(27-15)10-6-11(21)8-12(22)7-10/h2-3,6-8,18,24H,4-5,9H2,1H3,(H,23,26).
What are the key properties of 5-[5-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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 434.35 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)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 3558290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).