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

C23H22ClN3O2S — CID 3626286

IUPAC5-[4-[(2-chlorophenyl)methoxy]phenyl]-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(OCc4ccccc4Cl)cc2)N3)C1
InChIInChI=1S/C23H22ClN3O2S/c1-27-11-10-17-19(12-27)30-23-20(17)22(28)25-21(26-23)14-6-8-16(9-7-14)29-13-15-4-2-3-5-18(15)24/h2-9,21,26H,10-13H2,1H3,(H,25,28)
InChIKeyKLJYDOWCWHBHHT-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.82
Rot. Bonds4

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

5-[4-[(2-chlorophenyl)methoxy]phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3626286) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 5-[4-[(2-chlorophenyl)methoxy]phenyl]-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-[4-[(2-chlorophenyl)methoxy]phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3626286
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name5-[4-[(2-chlorophenyl)methoxy]phenyl]-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(OCc4ccccc4Cl)cc2)N3)C1
InChIInChI=1S/C23H22ClN3O2S/c1-27-11-10-17-19(12-27)30-23-20(17)22(28)25-21(26-23)14-6-8-16(9-7-14)29-13-15-4-2-3-5-18(15)24/h2-9,21,26H,10-13H2,1H3,(H,25,28)
InChIKeyKLJYDOWCWHBHHT-UHFFFAOYSA-N
XLogP4.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(2-chlorophenyl)methoxy]phenyl]-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-[4-[(2-chlorophenyl)methoxy]phenyl]-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-[4-[(2-chlorophenyl)methoxy]phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3626286) is 5-[4-[(2-chlorophenyl)methoxy]phenyl]-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-[4-[(2-chlorophenyl)methoxy]phenyl]-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-[4-[(2-chlorophenyl)methoxy]phenyl]-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(OCc4ccccc4Cl)cc2)N3)C1.
What is the InChIKey of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is KLJYDOWCWHBHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-27-11-10-17-19(12-27)30-23-20(17)22(28)25-21(26-23)14-6-8-16(9-7-14)29-13-15-4-2-3-5-18(15)24/h2-9,21,26H,10-13H2,1H3,(H,25,28).
What are the key properties of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-[4-[(2-chlorophenyl)methoxy]phenyl]-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 439.97 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chlorophenyl)methoxy]phenyl]-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 3626286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).