N-phenyl-2-(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

C20H15N3O4S3 — CID 21227120

IUPACN-phenyl-2-(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(c1cccs1)C1C(=O)NC(=O)C1S2)Nc1ccccc1
InChIInChI=1S/C20H15N3O4S3/c24-12(21-10-5-2-1-3-6-10)9-23-19-16(30-20(23)27)13(11-7-4-8-28-11)14-15(29-19)18(26)22-17(14)25/h1-8,13-15H,9H2,(H,21,24)(H,22,25,26)
InChIKeySONFRAYLFVWELM-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.49
Rot. Bonds4

About N-phenyl-2-(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-phenyl-2-(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 21227120) has the molecular formula C20H15N3O4S3 and a molecular weight of 457.56 g/mol. Its IUPAC name is N-phenyl-2-(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-phenyl-2-(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 CID21227120
Molecular FormulaC20H15N3O4S3
Molecular Weight457.56 g/mol
Exact Mass457.02
IUPAC NameN-phenyl-2-(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(c1cccs1)C1C(=O)NC(=O)C1S2)Nc1ccccc1
InChIInChI=1S/C20H15N3O4S3/c24-12(21-10-5-2-1-3-6-10)9-23-19-16(30-20(23)27)13(11-7-4-8-28-11)14-15(29-19)18(26)22-17(14)25/h1-8,13-15H,9H2,(H,21,24)(H,22,25,26)
InChIKeySONFRAYLFVWELM-UHFFFAOYSA-N
XLogP2.49
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[(8R)-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 43846612
N-(4-chlorophenyl)-2-[(1S,8R,9S)-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 18862890
2-[8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 21227121
4-(2-anilino-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
CID 21227000
2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 43846598
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
2-[(8R)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 43846594
2-[(1S,8R,9S)-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]-N-phenylacetamide
CID 18862038
(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
4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 21227212
(1S,8R,9S)-4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 18862974
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)-ene-11-carboxamide
CID 21227036

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-(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-phenyl-2-(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 21227120) is N-phenyl-2-(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-phenyl-2-(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-phenyl-2-(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(c1cccs1)C1C(=O)NC(=O)C1S2)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-(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 SONFRAYLFVWELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S3/c24-12(21-10-5-2-1-3-6-10)9-23-19-16(30-20(23)27)13(11-7-4-8-28-11)14-15(29-19)18(26)22-17(14)25/h1-8,13-15H,9H2,(H,21,24)(H,22,25,26).
What are the key properties of N-phenyl-2-(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-phenyl-2-(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 457.56 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-(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 21227120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).