CID 4673959

C28H26N4O2S2 — CID 4673959

IUPAC—
SMILESCCc1ccc2c(c1)C1(C(=O)N2)N(C)CC(c2ccccn2)C12SC(=S)N(Cc1ccccc1)C2=O
InChIInChI=1S/C28H26N4O2S2/c1-3-18-12-13-23-20(15-18)27(24(33)30-23)28(21(17-31(27)2)22-11-7-8-14-29-22)25(34)32(26(35)36-28)16-19-9-5-4-6-10-19/h4-15,21H,3,16-17H2,1-2H3,(H,30,33)
InChIKeyGZGWLGMPBMBJNK-UHFFFAOYSA-N
MW514.68 g/mol
LogP4.32
Rot. Bonds4

About CID 4673959

CID 4673959 (PubChem CID 4673959) has the molecular formula C28H26N4O2S2 and a molecular weight of 514.68 g/mol.

Molecular Properties

Compound NameCID 4673959
PubChem CID4673959
Molecular FormulaC28H26N4O2S2
Molecular Weight514.68 g/mol
Exact Mass514.15
IUPAC Name—
SMILESCCc1ccc2c(c1)C1(C(=O)N2)N(C)CC(c2ccccn2)C12SC(=S)N(Cc1ccccc1)C2=O
InChIInChI=1S/C28H26N4O2S2/c1-3-18-12-13-23-20(15-18)27(24(33)30-23)28(21(17-31(27)2)22-11-7-8-14-29-22)25(34)32(26(35)36-28)16-19-9-5-4-6-10-19/h4-15,21H,3,16-17H2,1-2H3,(H,30,33)
InChIKeyGZGWLGMPBMBJNK-UHFFFAOYSA-N
XLogP4.32
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 3404071
CID 3404071
5-methylspiro[1H-indole-3,4'-5H-pyrrolo[1,2-a]quinoxaline]-2-one
CID 127026177
(3S,3'R,5'S)-5'-(2-methylpropyl)-2-oxo-1'-(pyridine-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 137650207
N-(4-fluorophenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16558114
2-[11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16558122
N-(4-methylphenyl)-2-[5,10,12-trioxo-8-pyridin-3-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16558456
2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16634498
N-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635363
N-[2-(trifluoromethyl)phenyl]-2-[(8S)-5,10,12-trioxo-11-phenyl-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635858
N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635978
N-(4-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636008
N-[2-(trifluoromethyl)phenyl]-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636128

Frequently Asked Questions

What is the IUPAC name of CID 4673959?
The IUPAC name of CID 4673959 (CID 4673959) is not available.
What is the SMILES notation for CID 4673959?
The canonical SMILES for CID 4673959 is CCc1ccc2c(c1)C1(C(=O)N2)N(C)CC(c2ccccn2)C12SC(=S)N(Cc1ccccc1)C2=O.
What is the InChIKey of CID 4673959?
The InChIKey is GZGWLGMPBMBJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S2/c1-3-18-12-13-23-20(15-18)27(24(33)30-23)28(21(17-31(27)2)22-11-7-8-14-29-22)25(34)32(26(35)36-28)16-19-9-5-4-6-10-19/h4-15,21H,3,16-17H2,1-2H3,(H,30,33).
What are the key properties of CID 4673959?
CID 4673959 has a molecular weight of 514.68 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 4673959 is sourced from PubChem (CID 4673959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).