4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid

C32H24ClN3O6S3 — CID 18859711

IUPAC4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid
SMILESO=C(Cn1c2c(sc1=O)C(c1cccs1)C1C3CC(C1S2)C1C(=O)N(c2ccc(Cl)cc2)C(=O)C31)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H24ClN3O6S3/c33-15-5-9-17(10-6-15)36-28(38)23-18-12-19(24(23)29(36)39)26-22(18)25(20-2-1-11-43-20)27-30(44-26)35(32(42)45-27)13-21(37)34-16-7-3-14(4-8-16)31(40)41/h1-11,18-19,22-26H,12-13H2,(H,34,37)(H,40,41)
InChIKeyPRKKHUHGDDMBCR-UHFFFAOYSA-N
MW678.21 g/mol
LogP5.64
Rot. Bonds6

About 4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid

4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid (PubChem CID 18859711) has the molecular formula C32H24ClN3O6S3 and a molecular weight of 678.21 g/mol. Its IUPAC name is 4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid
PubChem CID18859711
Molecular FormulaC32H24ClN3O6S3
Molecular Weight678.21 g/mol
Exact Mass677.05
IUPAC Name4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid
SMILESO=C(Cn1c2c(sc1=O)C(c1cccs1)C1C3CC(C1S2)C1C(=O)N(c2ccc(Cl)cc2)C(=O)C31)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H24ClN3O6S3/c33-15-5-9-17(10-6-15)36-28(38)23-18-12-19(24(23)29(36)39)26-22(18)25(20-2-1-11-43-20)27-30(44-26)35(32(42)45-27)13-21(37)34-16-7-3-14(4-8-16)31(40)41/h1-11,18-19,22-26H,12-13H2,(H,34,37)(H,40,41)
InChIKeyPRKKHUHGDDMBCR-UHFFFAOYSA-N
XLogP5.64
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.21
LogP ≤ 55.64
H-Bond Donors ≤ 52
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 4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid with MolForge

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Related Compounds

N-(4-hydroxyphenyl)-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 18859749
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-[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
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-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16558261
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
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
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)-11-(4-chlorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 16634896
N-(4-chlorophenyl)-2-[(8R)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43845772
N-(4-chlorophenyl)-2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43848704
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid (CID 18859711) is 4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid is O=C(Cn1c2c(sc1=O)C(c1cccs1)C1C3CC(C1S2)C1C(=O)N(c2ccc(Cl)cc2)C(=O)C31)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid?
The InChIKey is PRKKHUHGDDMBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN3O6S3/c33-15-5-9-17(10-6-15)36-28(38)23-18-12-19(24(23)29(36)39)26-22(18)25(20-2-1-11-43-20)27-30(44-26)35(32(42)45-27)13-21(37)34-16-7-3-14(4-8-16)31(40)41/h1-11,18-19,22-26H,12-13H2,(H,34,37)(H,40,41).
What are the key properties of 4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid?
4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid has a molecular weight of 678.21 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[14-(4-chlorophenyl)-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]acetyl]amino]benzoic acid is sourced from PubChem (CID 18859711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).