2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide

C36H33N3O7S2 — CID 78581881

IUPAC2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(OC)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C36H33N3O7S2/c1-3-45-25-15-18(9-14-24(25)46-17-26(40)37-19-7-5-4-6-8-19)27-28-22-16-23(31(28)47-33-32(27)48-36(43)38-33)30-29(22)34(41)39(35(30)42)20-10-12-21(44-2)13-11-20/h4-15,22-23,27-31H,3,16-17H2,1-2H3,(H,37,40)(H,38,43)
InChIKeyQLMPSPTVCXWVCS-UHFFFAOYSA-N
MW683.81 g/mol
LogP5.54
Rot. Bonds9

About 2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide

2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide (PubChem CID 78581881) has the molecular formula C36H33N3O7S2 and a molecular weight of 683.81 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide
PubChem CID78581881
Molecular FormulaC36H33N3O7S2
Molecular Weight683.81 g/mol
Exact Mass683.18
IUPAC Name2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(OC)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C36H33N3O7S2/c1-3-45-25-15-18(9-14-24(25)46-17-26(40)37-19-7-5-4-6-8-19)27-28-22-16-23(31(28)47-33-32(27)48-36(43)38-33)30-29(22)34(41)39(35(30)42)20-10-12-21(44-2)13-11-20/h4-15,22-23,27-31H,3,16-17H2,1-2H3,(H,37,40)(H,38,43)
InChIKeyQLMPSPTVCXWVCS-UHFFFAOYSA-N
XLogP5.54
TPSA127.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 55.54
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 2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide with MolForge

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Related Compounds

2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 78581048
N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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-9-yl]phenoxy]acetamide
CID 43851309
2-[2-ethoxy-4-[(1R,9S,11S)-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-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 43851329
2-[2-ethoxy-4-[(9S)-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-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 78581886
ethyl 4-[[2-[2-ethoxy-4-[(9S)-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-9-yl]phenoxy]acetyl]amino]benzoate
CID 78581887
2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-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-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 19253364
2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(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-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19253612
ethyl 4-[(9S)-9-[3-ethoxy-4-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 78581338
2-[2-methoxy-4-[(1R,9S,11S)-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-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 43851302
2-[4-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 78581948
N-(4-methoxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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-9-yl]phenoxy]acetamide
CID 19253313
N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-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-9-yl]phenoxy]acetamide
CID 78582092

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide (CID 78581881) is 2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(OC)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide?
The InChIKey is QLMPSPTVCXWVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O7S2/c1-3-45-25-15-18(9-14-24(25)46-17-26(40)37-19-7-5-4-6-8-19)27-28-22-16-23(31(28)47-33-32(27)48-36(43)38-33)30-29(22)34(41)39(35(30)42)20-10-12-21(44-2)13-11-20/h4-15,22-23,27-31H,3,16-17H2,1-2H3,(H,37,40)(H,38,43).
What are the key properties of 2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide?
2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide has a molecular weight of 683.81 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(9S)-14-(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-9-yl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 78581881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).