2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide

C35H30ClN3O6S2 — CID 18859548

IUPAC2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(OC)cc2)C2C4CC(C2S3)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C42)cc1
InChIInChI=1S/C35H30ClN3O6S2/c1-44-21-11-3-17(4-12-21)26-27-23-15-24(29-28(23)32(41)39(33(29)42)20-9-5-18(36)6-10-20)30(27)46-34-31(26)47-35(43)38(34)16-25(40)37-19-7-13-22(45-2)14-8-19/h3-14,23-24,26-30H,15-16H2,1-2H3,(H,37,40)
InChIKeyRDDXWZQLJOOHFY-UHFFFAOYSA-N
MW688.23 g/mol
LogP5.90
Rot. Bonds7

About 2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide

2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 18859548) has the molecular formula C35H30ClN3O6S2 and a molecular weight of 688.23 g/mol. Its IUPAC name is 2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID18859548
Molecular FormulaC35H30ClN3O6S2
Molecular Weight688.23 g/mol
Exact Mass687.13
IUPAC Name2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(OC)cc2)C2C4CC(C2S3)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C42)cc1
InChIInChI=1S/C35H30ClN3O6S2/c1-44-21-11-3-17(4-12-21)26-27-23-15-24(29-28(23)32(41)39(33(29)42)20-9-5-18(36)6-10-20)30(27)46-34-31(26)47-35(43)38(34)16-25(40)37-19-7-13-22(45-2)14-8-19/h3-14,23-24,26-30H,15-16H2,1-2H3,(H,37,40)
InChIKeyRDDXWZQLJOOHFY-UHFFFAOYSA-N
XLogP5.90
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.23
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[(1R,2S,9R,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
CID 99661980
N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
CID 18859497
2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide
CID 18859659
N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
CID 18859468
N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
CID 18859414
ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate
CID 18859652
2-[(8S)-8,11-bis(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 103596517
N-(4-methoxyphenyl)-2-[14-(4-methylphenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
CID 18859746
2-[(8R)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
CID 43845886
2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 43845986
2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18859496
2-[14-(4-fluorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
CID 18859728

Frequently Asked Questions

What is the IUPAC name of 2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide (CID 18859548) is 2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(OC)cc2)C2C4CC(C2S3)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C42)cc1.
What is the InChIKey of 2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is RDDXWZQLJOOHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN3O6S2/c1-44-21-11-3-17(4-12-21)26-27-23-15-24(29-28(23)32(41)39(33(29)42)20-9-5-18(36)6-10-20)30(27)46-34-31(26)47-35(43)38(34)16-25(40)37-19-7-13-22(45-2)14-8-19/h3-14,23-24,26-30H,15-16H2,1-2H3,(H,37,40).
What are the key properties of 2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide?
2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 688.23 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(4-chlorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 18859548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).