2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid

C31H25ClN2O3S — CID 14980593

About 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid

2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid (PubChem CID 14980593) has the molecular formula C31H25ClN2O3S and a molecular weight of 541.07 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid
• PubChem CID: 14980593
• Molecular Formula: C31H25ClN2O3S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.13
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid
• SMILES: CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(C(=O)O)n3Cc2ccc(Cl)cc2)S1
• InChI: InChI=1S/C31H25ClN2O3S/c1-19-15-25-27(37-18-24-12-9-22(16-33-24)21-5-3-2-4-6-21)14-13-26-28(25)30(38-19)29(31(35)36)34(26)17-20-7-10-23(32)11-8-20/h2-14,16,19H,15,17-18H2,1H3,(H,35,36)
• InChIKey: ZSZOGGQZHMIOHD-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid?

The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid (CID 14980593) is 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid?

The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid is CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(C(=O)O)n3Cc2ccc(Cl)cc2)S1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid?

The InChIKey is ZSZOGGQZHMIOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O3S/c1-19-15-25-27(37-18-24-12-9-22(16-33-24)21-5-3-2-4-6-21)14-13-26-28(25)30(38-19)29(31(35)36)34(26)17-20-7-10-23(32)11-8-20/h2-14,16,19H,15,17-18H2,1H3,(H,35,36).

What are the key properties of 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid?

2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid has a molecular weight of 541.07 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylic acid is sourced from PubChem (CID 14980593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).