3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid

C28H28ClNO3S2 — CID 14980548

IUPAC3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
SMILESCC1Cc2c(OCc3cccs3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C28H28ClNO3S2/c1-17-13-21-24(33-16-20-5-4-12-34-20)11-10-22-25(21)26(35-17)23(14-28(2,3)27(31)32)30(22)15-18-6-8-19(29)9-7-18/h4-12,17H,13-16H2,1-3H3,(H,31,32)
InChIKeyRXEJDISDIFCNNP-UHFFFAOYSA-N
MW526.12 g/mol
LogP7.67
Rot. Bonds8

About 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid

3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid (PubChem CID 14980548) has the molecular formula C28H28ClNO3S2 and a molecular weight of 526.12 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
PubChem CID14980548
Molecular FormulaC28H28ClNO3S2
Molecular Weight526.12 g/mol
Exact Mass525.12
IUPAC Name3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid
SMILESCC1Cc2c(OCc3cccs3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C28H28ClNO3S2/c1-17-13-21-24(33-16-20-5-4-12-34-20)11-10-22-25(21)26(35-17)23(14-28(2,3)27(31)32)30(22)15-18-6-8-19(29)9-7-18/h4-12,17H,13-16H2,1-3H3,(H,31,32)
InChIKeyRXEJDISDIFCNNP-UHFFFAOYSA-N
XLogP7.67
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.12
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid (CID 14980548) is 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid is CC1Cc2c(OCc3cccs3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
The InChIKey is RXEJDISDIFCNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO3S2/c1-17-13-21-24(33-16-20-5-4-12-34-20)11-10-22-25(21)26(35-17)23(14-28(2,3)27(31)32)30(22)15-18-6-8-19(29)9-7-18/h4-12,17H,13-16H2,1-3H3,(H,31,32).
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid?
3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid has a molecular weight of 526.12 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]-6-methyl-9-(thiophen-2-ylmethoxy)-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 14980548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).