N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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

C29H24N4O5S2 — CID 18862143

IUPACN-(4-methoxyphenyl)-2-[(1S,8R,9S)-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
SMILESCC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C4=C(N(C(=O)S4)CC(=O)NC5=CC=C(C=C5)OC)S[C@@H]3C2=O)C6=CN=CC=C6
InChIInChI=1S/C29H24N4O5S2/c1-16-5-9-19(10-6-16)33-26(35)23-22(17-4-3-13-30-14-17)25-28(39-24(23)27(33)36)32(29(37)40-25)15-21(34)31-18-7-11-20(38-2)12-8-18/h3-14,22-24H,15H2,1-2H3,(H,31,34)/t22-,23+,24-/m0/s1
InChIKeyMHXZNUKXIQQRKG-VXNXHJTFSA-N
MW572.70 g/mol
LogP3.50
Rot. Bonds6

About N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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

N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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 (PubChem CID 18862143) has the molecular formula C29H24N4O5S2 and a molecular weight of 572.70 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(1S,8R,9S)-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
PubChem CID18862143
Molecular FormulaC29H24N4O5S2
Molecular Weight572.70 g/mol
Exact Mass572.12
IUPAC NameN-(4-methoxyphenyl)-2-[(1S,8R,9S)-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
SMILESCC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C4=C(N(C(=O)S4)CC(=O)NC5=CC=C(C=C5)OC)S[C@@H]3C2=O)C6=CN=CC=C6
InChIInChI=1S/C29H24N4O5S2/c1-16-5-9-19(10-6-16)33-26(35)23-22(17-4-3-13-30-14-17)25-28(39-24(23)27(33)36)32(29(37)40-25)15-21(34)31-18-7-11-20(38-2)12-8-18/h3-14,22-24H,15H2,1-2H3,(H,31,34)/t22-,23+,24-/m0/s1
InChIKeyMHXZNUKXIQQRKG-VXNXHJTFSA-N
XLogP3.50
TPSA160.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity1070

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 53.50
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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?
The IUPAC name of N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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 18862143) is N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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 is CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C4=C(N(C(=O)S4)CC(=O)NC5=CC=C(C=C5)OC)S[C@@H]3C2=O)C6=CN=CC=C6.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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?
The InChIKey is MHXZNUKXIQQRKG-VXNXHJTFSA-N. The full InChI is InChI=1S/C29H24N4O5S2/c1-16-5-9-19(10-6-16)33-26(35)23-22(17-4-3-13-30-14-17)25-28(39-24(23)27(33)36)32(29(37)40-25)15-21(34)31-18-7-11-20(38-2)12-8-18/h3-14,22-24H,15H2,1-2H3,(H,31,34)/t22-,23+,24-/m0/s1.
What are the key properties of N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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?
N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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 has a molecular weight of 572.70 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(1S,8R,9S)-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 is sourced from PubChem (CID 18862143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).