2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

C24H25N3O9S2 — CID 19253868

IUPAC2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
SMILESCCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C24H25N3O9S2/c1-2-35-14-9-12(3-4-13(14)36-11-15(28)26-5-7-34-8-6-26)17-18-20(37-21-19(17)38-24(33)25-21)23(32)27(22(18)31)10-16(29)30/h3-4,9,17-18,20H,2,5-8,10-11H2,1H3,(H,25,33)(H,29,30)/t17-,18+,20-/m0/s1
InChIKeyMWHCSYWALBPYBX-NSHGMRRFSA-N
MW563.61 g/mol
LogP0.75
Rot. Bonds8

About 2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (PubChem CID 19253868) has the molecular formula C24H25N3O9S2 and a molecular weight of 563.61 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
PubChem CID19253868
Molecular FormulaC24H25N3O9S2
Molecular Weight563.61 g/mol
Exact Mass563.10
IUPAC Name2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
SMILESCCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C24H25N3O9S2/c1-2-35-14-9-12(3-4-13(14)36-11-15(28)26-5-7-34-8-6-26)17-18-20(37-21-19(17)38-24(33)25-21)23(32)27(22(18)31)10-16(29)30/h3-4,9,17-18,20H,2,5-8,10-11H2,1H3,(H,25,33)(H,29,30)/t17-,18+,20-/m0/s1
InChIKeyMWHCSYWALBPYBX-NSHGMRRFSA-N
XLogP0.75
TPSA155.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid with MolForge

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Related Compounds

2-[(8R)-8-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 43851686
(1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19254120
2-[(8S)-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]acetic acid
CID 78581142
2-[(8S)-8-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 78581147
2-[(1S,8R,9S)-8-[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 19253865
(8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78580391
(1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43851326
(1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19252484
2-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 19253853
8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43852693
ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 78582142
2-[(8R)-8-[3-methoxy-4-[2-(2-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]acetic acid
CID 43851691

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?
The IUPAC name of 2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (CID 19253868) is 2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.
What is the SMILES notation for 2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?
The canonical SMILES for 2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?
The InChIKey is MWHCSYWALBPYBX-NSHGMRRFSA-N. The full InChI is InChI=1S/C24H25N3O9S2/c1-2-35-14-9-12(3-4-13(14)36-11-15(28)26-5-7-34-8-6-26)17-18-20(37-21-19(17)38-24(33)25-21)23(32)27(22(18)31)10-16(29)30/h3-4,9,17-18,20H,2,5-8,10-11H2,1H3,(H,25,33)(H,29,30)/t17-,18+,20-/m0/s1.
What are the key properties of 2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?
2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid has a molecular weight of 563.61 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,8R,9S)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is sourced from PubChem (CID 19253868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).