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

C20H18ClN3O2S — CID 3301980

IUPAC5-[5-(4-chlorophenyl)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(-c4ccc(Cl)cc4)o2)N3)C1
InChIInChI=1S/C20H18ClN3O2S/c1-24-9-8-13-16(10-24)27-20-17(13)19(25)22-18(23-20)15-7-6-14(26-15)11-2-4-12(21)5-3-11/h2-7,18,23H,8-10H2,1H3,(H,22,25)
InChIKeyOAUFRWZHHBEZHY-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.50
Rot. Bonds2

About 5-[5-(4-chlorophenyl)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-(4-chlorophenyl)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 3301980) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)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-(4-chlorophenyl)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 CID3301980
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name5-[5-(4-chlorophenyl)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(-c4ccc(Cl)cc4)o2)N3)C1
InChIInChI=1S/C20H18ClN3O2S/c1-24-9-8-13-16(10-24)27-20-17(13)19(25)22-18(23-20)15-7-6-14(26-15)11-2-4-12(21)5-3-11/h2-7,18,23H,8-10H2,1H3,(H,22,25)
InChIKeyOAUFRWZHHBEZHY-UHFFFAOYSA-N
XLogP4.50
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[5-(4-chlorophenyl)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-(4-chlorophenyl)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-(4-chlorophenyl)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 3301980) is 5-[5-(4-chlorophenyl)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-(4-chlorophenyl)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-(4-chlorophenyl)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(-c4ccc(Cl)cc4)o2)N3)C1.
What is the InChIKey of 5-[5-(4-chlorophenyl)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 OAUFRWZHHBEZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-24-9-8-13-16(10-24)27-20-17(13)19(25)22-18(23-20)15-7-6-14(26-15)11-2-4-12(21)5-3-11/h2-7,18,23H,8-10H2,1H3,(H,22,25).
What are the key properties of 5-[5-(4-chlorophenyl)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-(4-chlorophenyl)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 399.90 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenyl)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 3301980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).