2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide

C32H29N3O6S2 — CID 19253998

IUPAC2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C32H29N3O6S2/c1-4-40-23-15-19(10-13-22(23)41-16-24(36)33-20-7-5-6-18(3)14-20)25-26-28(42-29-27(25)43-32(39)34-29)31(38)35(30(26)37)21-11-8-17(2)9-12-21/h5-15,25-26,28H,4,16H2,1-3H3,(H,33,36)(H,34,39)/t25-,26-,28+/m0/s1
InChIKeySOEVTHQDKCIKAX-UNCTUWKVSA-N
MW615.73 g/mol
LogP5.27
Rot. Bonds8

About 2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide

2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide (PubChem CID 19253998) has the molecular formula C32H29N3O6S2 and a molecular weight of 615.73 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide
PubChem CID19253998
Molecular FormulaC32H29N3O6S2
Molecular Weight615.73 g/mol
Exact Mass615.15
IUPAC Name2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C32H29N3O6S2/c1-4-40-23-15-19(10-13-22(23)41-16-24(36)33-20-7-5-6-18(3)14-20)25-26-28(42-29-27(25)43-32(39)34-29)31(38)35(30(26)37)21-11-8-17(2)9-12-21/h5-15,25-26,28H,4,16H2,1-3H3,(H,33,36)(H,34,39)/t25-,26-,28+/m0/s1
InChIKeySOEVTHQDKCIKAX-UNCTUWKVSA-N
XLogP5.27
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 55.27
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'}

Analyze 2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-ethoxy-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]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 78581568
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]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 43851950
2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 43852076
2-[2-ethoxy-4-[(8S)-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-(4-methylphenyl)acetamide
CID 78579826
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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 19255114
2-[2-methoxy-4-[(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-(3-methylphenyl)acetamide
CID 19254736
ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19254366
2-[2-ethoxy-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-phenylacetamide
CID 19255120
2-[2-ethoxy-4-[(8S)-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-phenylacetamide
CID 78579884
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-(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
2-[4-[(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]-2-ethoxyphenoxy]-N-phenylacetamide
CID 78580431

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide (CID 19253998) is 2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide is CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)ccc1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide?
The InChIKey is SOEVTHQDKCIKAX-UNCTUWKVSA-N. The full InChI is InChI=1S/C32H29N3O6S2/c1-4-40-23-15-19(10-13-22(23)41-16-24(36)33-20-7-5-6-18(3)14-20)25-26-28(42-29-27(25)43-32(39)34-29)31(38)35(30(26)37)21-11-8-17(2)9-12-21/h5-15,25-26,28H,4,16H2,1-3H3,(H,33,36)(H,34,39)/t25-,26-,28+/m0/s1.
What are the key properties of 2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide?
2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide has a molecular weight of 615.73 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(1R,8R,9R)-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]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 19253998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).