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

C32H27N3O5S3 — CID 18859749

IUPACN-(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
SMILESCc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccs3)c3sc(=O)n(CC(=O)Nc5ccc(O)cc5)c3SC42)cc1
InChIInChI=1S/C32H27N3O5S3/c1-15-4-8-17(9-5-15)35-29(38)24-19-13-20(25(24)30(35)39)27-23(19)26(21-3-2-12-41-21)28-31(42-27)34(32(40)43-28)14-22(37)33-16-6-10-18(36)11-7-16/h2-12,19-20,23-27,36H,13-14H2,1H3,(H,33,37)
InChIKeyHPZJWZHAHRMVCO-UHFFFAOYSA-N
MW629.79 g/mol
LogP5.30
Rot. Bonds5

About 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

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 (PubChem CID 18859749) has the molecular formula C32H27N3O5S3 and a molecular weight of 629.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID18859749
Molecular FormulaC32H27N3O5S3
Molecular Weight629.79 g/mol
Exact Mass629.11
IUPAC NameN-(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
SMILESCc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccs3)c3sc(=O)n(CC(=O)Nc5ccc(O)cc5)c3SC42)cc1
InChIInChI=1S/C32H27N3O5S3/c1-15-4-8-17(9-5-15)35-29(38)24-19-13-20(25(24)30(35)39)27-23(19)26(21-3-2-12-41-21)28-31(42-27)34(32(40)43-28)14-22(37)33-16-6-10-18(36)11-7-16/h2-12,19-20,23-27,36H,13-14H2,1H3,(H,33,37)
InChIKeyHPZJWZHAHRMVCO-UHFFFAOYSA-N
XLogP5.30
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
14-(4-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 18859744
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-[(1S,8R,9S)-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]-N-phenylacetamide
CID 18862038
2-[9-(4-tert-butylphenyl)-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-fluorophenyl)acetamide
CID 18859596
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccs3)c3sc(=O)n(CC(=O)Nc5ccc(O)cc5)c3SC42)cc1.
What is the InChIKey of 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?
The InChIKey is HPZJWZHAHRMVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5S3/c1-15-4-8-17(9-5-15)35-29(38)24-19-13-20(25(24)30(35)39)27-23(19)26(21-3-2-12-41-21)28-31(42-27)34(32(40)43-28)14-22(37)33-16-6-10-18(36)11-7-16/h2-12,19-20,23-27,36H,13-14H2,1H3,(H,33,37).
What are the key properties of 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?
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 has a molecular weight of 629.79 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18859749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).