2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide

C29H22BrN3O5S2 — CID 78580229

IUPAC2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
InChIInChI=1S/C29H22BrN3O5S2/c1-15-4-2-3-5-20(15)31-21(34)14-38-19-12-6-16(7-13-19)22-23-25(39-26-24(22)40-29(37)32-26)28(36)33(27(23)35)18-10-8-17(30)9-11-18/h2-13,22-23,25H,14H2,1H3,(H,31,34)(H,32,37)/t22-,23?,25?/m1/s1
InChIKeyIEJPZIRDTCIVQH-BJYSPHJKSA-N
MW636.55 g/mol
LogP5.32
Rot. Bonds6

About 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 78580229) has the molecular formula C29H22BrN3O5S2 and a molecular weight of 636.55 g/mol. Its IUPAC name is 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID78580229
Molecular FormulaC29H22BrN3O5S2
Molecular Weight636.55 g/mol
Exact Mass635.02
IUPAC Name2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
InChIInChI=1S/C29H22BrN3O5S2/c1-15-4-2-3-5-20(15)31-21(34)14-38-19-12-6-16(7-13-19)22-23-25(39-26-24(22)40-29(37)32-26)28(36)33(27(23)35)18-10-8-17(30)9-11-18/h2-13,22-23,25H,14H2,1H3,(H,31,34)(H,32,37)/t22-,23?,25?/m1/s1
InChIKeyIEJPZIRDTCIVQH-BJYSPHJKSA-N
XLogP5.32
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.55
LogP ≤ 55.32
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-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

2-[4-[(1R,9S,11S)-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 43850521
2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 43851905
2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 78580203
2-[3-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide
CID 78580878
2-[3-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide
CID 43852051
N-(4-methylphenyl)-2-[4-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43851770
2-[4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 19255081
N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254814
2-[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19254773
N-(3-methylphenyl)-2-[4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 78580228
N-(3-methylphenyl)-2-[4-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43851780
N-(2-methylphenyl)-2-[3-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 78579613

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide (CID 78580229) is 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1.
What is the InChIKey of 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is IEJPZIRDTCIVQH-BJYSPHJKSA-N. The full InChI is InChI=1S/C29H22BrN3O5S2/c1-15-4-2-3-5-20(15)31-21(34)14-38-19-12-6-16(7-13-19)22-23-25(39-26-24(22)40-29(37)32-26)28(36)33(27(23)35)18-10-8-17(30)9-11-18/h2-13,22-23,25H,14H2,1H3,(H,31,34)(H,32,37)/t22-,23?,25?/m1/s1.
What are the key properties of 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 636.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 78580229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).