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

C22H21Cl2N3O3S — CID 3372529

IUPAC5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)NC(c2ccc(COc4ccc(Cl)c(Cl)c4)o2)N3)C1
InChIInChI=1S/C22H21Cl2N3O3S/c1-2-27-8-7-14-18(10-27)31-22-19(14)21(28)25-20(26-22)17-6-4-13(30-17)11-29-12-3-5-15(23)16(24)9-12/h3-6,9,20,26H,2,7-8,10-11H2,1H3,(H,25,28)
InChIKeyQCVIRPUYBZGICY-UHFFFAOYSA-N
MW478.40 g/mol
LogP5.46
Rot. Bonds5

About 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-ethyl-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-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3372529) has the molecular formula C22H21Cl2N3O3S and a molecular weight of 478.40 g/mol. Its IUPAC name is 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-ethyl-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-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3372529
Molecular FormulaC22H21Cl2N3O3S
Molecular Weight478.40 g/mol
Exact Mass477.07
IUPAC Name5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)NC(c2ccc(COc4ccc(Cl)c(Cl)c4)o2)N3)C1
InChIInChI=1S/C22H21Cl2N3O3S/c1-2-27-8-7-14-18(10-27)31-22-19(14)21(28)25-20(26-22)17-6-4-13(30-17)11-29-12-3-5-15(23)16(24)9-12/h3-6,9,20,26H,2,7-8,10-11H2,1H3,(H,25,28)
InChIKeyQCVIRPUYBZGICY-UHFFFAOYSA-N
XLogP5.46
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-ethyl-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-ethyl-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-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3372529) is 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-ethyl-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-ethyl-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-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCN1CCc2c(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-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is QCVIRPUYBZGICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S/c1-2-27-8-7-14-18(10-27)31-22-19(14)21(28)25-20(26-22)17-6-4-13(30-17)11-29-12-3-5-15(23)16(24)9-12/h3-6,9,20,26H,2,7-8,10-11H2,1H3,(H,25,28).
What are the key properties of 5-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-11-ethyl-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-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 478.40 g/mol, XLogP of 5.46, 5 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-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3372529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).