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

C31H31N3O4S3 — CID 18859744

IUPAC14-(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
SMILESCc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccs3)c3sc(=O)n(CC(=O)N5CCCCC5)c3SC42)cc1
InChIInChI=1S/C31H31N3O4S3/c1-16-7-9-17(10-8-16)34-28(36)23-18-14-19(24(23)29(34)37)26-22(18)25(20-6-5-13-39-20)27-30(40-26)33(31(38)41-27)15-21(35)32-11-3-2-4-12-32/h5-10,13,18-19,22-26H,2-4,11-12,14-15H2,1H3
InChIKeyDVGDKIUDKOUBBM-UHFFFAOYSA-N
MW605.81 g/mol
LogP4.97
Rot. Bonds4

About 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

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 (PubChem CID 18859744) has the molecular formula C31H31N3O4S3 and a molecular weight of 605.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID18859744
Molecular FormulaC31H31N3O4S3
Molecular Weight605.81 g/mol
Exact Mass605.15
IUPAC Name14-(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
SMILESCc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccs3)c3sc(=O)n(CC(=O)N5CCCCC5)c3SC42)cc1
InChIInChI=1S/C31H31N3O4S3/c1-16-7-9-17(10-8-16)34-28(36)23-18-14-19(24(23)29(34)37)26-22(18)25(20-6-5-13-39-20)27-30(40-26)33(31(38)41-27)15-21(35)32-11-3-2-4-12-32/h5-10,13,18-19,22-26H,2-4,11-12,14-15H2,1H3
InChIKeyDVGDKIUDKOUBBM-UHFFFAOYSA-N
XLogP4.97
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.81
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
(9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 16636617
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
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
(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 18862123
(1R,2R,9S,10S,11S,12R,16R)-14-(4-methylphenyl)-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 99985320
8-(4-chlorophenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16558147
8-(4-tert-butylphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16558145
(1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 18862962
(8S)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 103596338
(1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19249480

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccs3)c3sc(=O)n(CC(=O)N5CCCCC5)c3SC42)cc1.
What is the InChIKey of 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?
The InChIKey is DVGDKIUDKOUBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S3/c1-16-7-9-17(10-8-16)34-28(36)23-18-14-19(24(23)29(34)37)26-22(18)25(20-6-5-13-39-20)27-30(40-26)33(31(38)41-27)15-21(35)32-11-3-2-4-12-32/h5-10,13,18-19,22-26H,2-4,11-12,14-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 605.81 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18859744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).