2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide

C35H30ClN3O5S2 — CID 78581265

IUPAC2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cc(Cl)ccc3OCC(=O)Nc3ccccc3C)c3sc(=O)[nH]c3SC42)cc1
InChIInChI=1S/C35H30ClN3O5S2/c1-16-7-10-19(11-8-16)39-33(41)28-21-14-22(29(28)34(39)42)30-27(21)26(31-32(45-30)38-35(43)46-31)20-13-18(36)9-12-24(20)44-15-25(40)37-23-6-4-3-5-17(23)2/h3-13,21-22,26-30H,14-15H2,1-2H3,(H,37,40)(H,38,43)
InChIKeyDDHIWBSAHZEVGE-UHFFFAOYSA-N
MW672.23 g/mol
LogP6.40
Rot. Bonds6

About 2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide

2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 78581265) has the molecular formula C35H30ClN3O5S2 and a molecular weight of 672.23 g/mol. Its IUPAC name is 2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID78581265
Molecular FormulaC35H30ClN3O5S2
Molecular Weight672.23 g/mol
Exact Mass671.13
IUPAC Name2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cc(Cl)ccc3OCC(=O)Nc3ccccc3C)c3sc(=O)[nH]c3SC42)cc1
InChIInChI=1S/C35H30ClN3O5S2/c1-16-7-10-19(11-8-16)39-33(41)28-21-14-22(29(28)34(39)42)30-27(21)26(31-32(45-30)38-35(43)46-31)20-13-18(36)9-12-24(20)44-15-25(40)37-23-6-4-3-5-17(23)2/h3-13,21-22,26-30H,14-15H2,1-2H3,(H,37,40)(H,38,43)
InChIKeyDDHIWBSAHZEVGE-UHFFFAOYSA-N
XLogP6.40
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.23
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

2-[4-bromo-2-[(9S)-14-(4-bromophenyl)-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-(2-methylphenyl)acetamide
CID 78581530
2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide
CID 78579585
2-[4-chloro-2-[(1R,9S,11S)-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]phenoxy]-N-(3-methylphenyl)acetamide
CID 43850736
2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 78581166
2-[4-chloro-2-[(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-[2-(trifluoromethyl)phenyl]acetamide
CID 78581622
2-[4-chloro-2-[(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-fluorophenyl)acetamide
CID 19253649
2-[3-[(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]phenoxy]-N-(2-methylphenyl)acetamide
CID 78581708
2-[4-chloro-2-[(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-fluorophenyl)acetamide
CID 43851357
N-(2-methylphenyl)-2-[3-[(9S)-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-9-yl]phenoxy]acetamide
CID 78578727
N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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]acetamide
CID 43850971
2-[2-[(9S)-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-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78581160
2-[4-bromo-2-[(1R,9S,11S)-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]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43850752

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide (CID 78581265) is 2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cc(Cl)ccc3OCC(=O)Nc3ccccc3C)c3sc(=O)[nH]c3SC42)cc1.
What is the InChIKey of 2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is DDHIWBSAHZEVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN3O5S2/c1-16-7-10-19(11-8-16)39-33(41)28-21-14-22(29(28)34(39)42)30-27(21)26(31-32(45-30)38-35(43)46-31)20-13-18(36)9-12-24(20)44-15-25(40)37-23-6-4-3-5-17(23)2/h3-13,21-22,26-30H,14-15H2,1-2H3,(H,37,40)(H,38,43).
What are the key properties of 2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 672.23 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(9S)-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-9-yl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 78581265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).