2-[2-[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-tetraen-3-yl]ethyl]benzoic acid

C39H33ClN2O3S — CID 10651780

IUPAC2-[2-[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-tetraen-3-yl]ethyl]benzoic acid
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C39H33ClN2O3S/c1-25-21-33-36(45-24-31-17-13-29(22-41-31)27-7-3-2-4-8-27)20-19-34-37(33)38(46-25)35(42(34)23-26-11-15-30(40)16-12-26)18-14-28-9-5-6-10-32(28)39(43)44/h2-13,15-17,19-20,22,25H,14,18,21,23-24H2,1H3,(H,43,44)
InChIKeyHNKTZEFUHNHVJY-UHFFFAOYSA-N
MW645.22 g/mol
LogP9.50
Rot. Bonds10

About 2-[2-[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-tetraen-3-yl]ethyl]benzoic acid

2-[2-[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-tetraen-3-yl]ethyl]benzoic acid (PubChem CID 10651780) has the molecular formula C39H33ClN2O3S and a molecular weight of 645.22 g/mol. Its IUPAC name is 2-[2-[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-tetraen-3-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[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-tetraen-3-yl]ethyl]benzoic acid
PubChem CID10651780
Molecular FormulaC39H33ClN2O3S
Molecular Weight645.22 g/mol
Exact Mass644.19
IUPAC Name2-[2-[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-tetraen-3-yl]ethyl]benzoic acid
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIInChI=1S/C39H33ClN2O3S/c1-25-21-33-36(45-24-31-17-13-29(22-41-31)27-7-3-2-4-8-27)20-19-34-37(33)38(46-25)35(42(34)23-26-11-15-30(40)16-12-26)18-14-28-9-5-6-10-32(28)39(43)44/h2-13,15-17,19-20,22,25H,14,18,21,23-24H2,1H3,(H,43,44)
InChIKeyHNKTZEFUHNHVJY-UHFFFAOYSA-N
XLogP9.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.22
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[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-tetraen-3-yl]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[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-tetraen-3-yl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[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-tetraen-3-yl]ethyl]benzoic acid (CID 10651780) is 2-[2-[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-tetraen-3-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[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-tetraen-3-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[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-tetraen-3-yl]ethyl]benzoic acid is CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1.
What is the InChIKey of 2-[2-[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-tetraen-3-yl]ethyl]benzoic acid?
The InChIKey is HNKTZEFUHNHVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClN2O3S/c1-25-21-33-36(45-24-31-17-13-29(22-41-31)27-7-3-2-4-8-27)20-19-34-37(33)38(46-25)35(42(34)23-26-11-15-30(40)16-12-26)18-14-28-9-5-6-10-32(28)39(43)44/h2-13,15-17,19-20,22,25H,14,18,21,23-24H2,1H3,(H,43,44).
What are the key properties of 2-[2-[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-tetraen-3-yl]ethyl]benzoic acid?
2-[2-[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-tetraen-3-yl]ethyl]benzoic acid has a molecular weight of 645.22 g/mol, XLogP of 9.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[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-tetraen-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 10651780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).