N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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

C26H16Cl2FN3O4S3 — CID 19249900

IUPACN-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1cccs1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H16Cl2FN3O4S3/c27-15-8-5-13(10-16(15)28)30-18(33)11-31-25-22(39-26(31)36)19(17-2-1-9-37-17)20-21(38-25)24(35)32(23(20)34)14-6-3-12(29)4-7-14/h1-10,19-21H,11H2,(H,30,33)/t19-,20-,21+/m0/s1
InChIKeyRJZGMSRKVCUKEE-PCCBWWKXSA-N
MW620.54 g/mol
LogP5.85
Rot. Bonds5

About N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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

N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 (PubChem CID 19249900) has the molecular formula C26H16Cl2FN3O4S3 and a molecular weight of 620.54 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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
PubChem CID19249900
Molecular FormulaC26H16Cl2FN3O4S3
Molecular Weight620.54 g/mol
Exact Mass618.97
IUPAC NameN-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1cccs1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H16Cl2FN3O4S3/c27-15-8-5-13(10-16(15)28)30-18(33)11-31-25-22(39-26(31)36)19(17-2-1-9-37-17)20-21(38-25)24(35)32(23(20)34)14-6-3-12(29)4-7-14/h1-10,19-21H,11H2,(H,30,33)/t19-,20-,21+/m0/s1
InChIKeyRJZGMSRKVCUKEE-PCCBWWKXSA-N
XLogP5.85
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
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 N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[(8S)-11-(4-fluorophenyl)-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 16636296
N-(4-chlorophenyl)-2-[11-(4-fluorophenyl)-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 43848704
N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-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 19249090
2-[11-(4-fluorophenyl)-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 43848689
N-(4-chlorophenyl)-2-[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]acetamide
CID 16558261
2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
CID 16636504
N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249901
N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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 18862554
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-naphthalen-2-ylacetamide
CID 16634971
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-[(1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862434
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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 19249900) is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 is O=C(Cn1c2c(sc1=O)[C@@H](c1cccs1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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?
The InChIKey is RJZGMSRKVCUKEE-PCCBWWKXSA-N. The full InChI is InChI=1S/C26H16Cl2FN3O4S3/c27-15-8-5-13(10-16(15)28)30-18(33)11-31-25-22(39-26(31)36)19(17-2-1-9-37-17)20-21(38-25)24(35)32(23(20)34)14-6-3-12(29)4-7-14/h1-10,19-21H,11H2,(H,30,33)/t19-,20-,21+/m0/s1.
What are the key properties of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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?
N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 has a molecular weight of 620.54 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-fluorophenyl)-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 is sourced from PubChem (CID 19249900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).