methyl 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]sulfanyl]phenyl]acetate

C39H33ClN2O3S2 — CID 67849907

IUPACmethyl 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]sulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Sc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2
InChIInChI=1S/C39H33ClN2O3S2/c1-25-20-32-34(45-24-31-17-14-29(22-41-31)27-8-4-3-5-9-27)19-18-33-37(32)38(46-25)39(42(33)23-26-12-15-30(40)16-13-26)47-35-11-7-6-10-28(35)21-36(43)44-2/h3-19,22,25H,20-21,23-24H2,1-2H3
InChIKeyFLYGJTFGIPSYED-UHFFFAOYSA-N
MW677.29 g/mol
LogP9.89
Rot. Bonds10

About methyl 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]sulfanyl]phenyl]acetate

methyl 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]sulfanyl]phenyl]acetate (PubChem CID 67849907) has the molecular formula C39H33ClN2O3S2 and a molecular weight of 677.29 g/mol. Its IUPAC name is methyl 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]sulfanyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 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]sulfanyl]phenyl]acetate
PubChem CID67849907
Molecular FormulaC39H33ClN2O3S2
Molecular Weight677.29 g/mol
Exact Mass676.16
IUPAC Namemethyl 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]sulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Sc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2
InChIInChI=1S/C39H33ClN2O3S2/c1-25-20-32-34(45-24-31-17-14-29(22-41-31)27-8-4-3-5-9-27)19-18-33-37(32)38(46-25)39(42(33)23-26-12-15-30(40)16-13-26)47-35-11-7-6-10-28(35)21-36(43)44-2/h3-19,22,25H,20-21,23-24H2,1-2H3
InChIKeyFLYGJTFGIPSYED-UHFFFAOYSA-N
XLogP9.89
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.29
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 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]sulfanyl]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[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]phenyl]acetate
CID 67849884
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
methyl 3-[[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]methylsulfanyl]butanoate
CID 10349206
methyl 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]acetyl]-methylamino]propanoate
CID 10100808
2-[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]ethoxy]phenyl]acetic acid
CID 10842207
methyl (2R)-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]methylsulfanylmethyl]butanoate
CID 10349373
2-[5-[[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]methyl]furan-2-yl]acetic acid
CID 67850197
1-[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]-2-methylpropan-2-amine
CID 67883243
(2S)-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]methylsulfanylmethyl]butanoic acid
CID 10326828
methyl 2-[acetyl-[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]amino]propanoate
CID 10462092
2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
CID 67901313
2-[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]ethoxy]phenyl]butanoic acid
CID 67849974

Frequently Asked Questions

What is the IUPAC name of methyl 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]sulfanyl]phenyl]acetate?
The IUPAC name of methyl 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]sulfanyl]phenyl]acetate (CID 67849907) is methyl 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]sulfanyl]phenyl]acetate.
What is the SMILES notation for methyl 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]sulfanyl]phenyl]acetate?
The canonical SMILES for methyl 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]sulfanyl]phenyl]acetate is COC(=O)Cc1ccccc1Sc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2.
What is the InChIKey of methyl 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]sulfanyl]phenyl]acetate?
The InChIKey is FLYGJTFGIPSYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClN2O3S2/c1-25-20-32-34(45-24-31-17-14-29(22-41-31)27-8-4-3-5-9-27)19-18-33-37(32)38(46-25)39(42(33)23-26-12-15-30(40)16-13-26)47-35-11-7-6-10-28(35)21-36(43)44-2/h3-19,22,25H,20-21,23-24H2,1-2H3.
What are the key properties of methyl 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]sulfanyl]phenyl]acetate?
methyl 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]sulfanyl]phenyl]acetate has a molecular weight of 677.29 g/mol, XLogP of 9.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]sulfanyl]phenyl]acetate is sourced from PubChem (CID 67849907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).