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

C23H23N3O9S2 — CID 43851686

IUPAC2-[(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
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C23H23N3O9S2/c1-33-13-8-11(2-3-12(13)35-10-14(27)25-4-6-34-7-5-25)16-17-19(36-20-18(16)37-23(32)24-20)22(31)26(21(17)30)9-15(28)29/h2-3,8,16-17,19H,4-7,9-10H2,1H3,(H,24,32)(H,28,29)/t16-,17?,19?/m0/s1
InChIKeyQASOCOFYHWJKNP-MUYFXNHWSA-N
MW549.58 g/mol
LogP0.36
Rot. Bonds7

About 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

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 (PubChem CID 43851686) has the molecular formula C23H23N3O9S2 and a molecular weight of 549.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID43851686
Molecular FormulaC23H23N3O9S2
Molecular Weight549.58 g/mol
Exact Mass549.09
IUPAC Name2-[(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
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C23H23N3O9S2/c1-33-13-8-11(2-3-12(13)35-10-14(27)25-4-6-34-7-5-25)16-17-19(36-20-18(16)37-23(32)24-20)22(31)26(21(17)30)9-15(28)29/h2-3,8,16-17,19H,4-7,9-10H2,1H3,(H,24,32)(H,28,29)/t16-,17?,19?/m0/s1
InChIKeyQASOCOFYHWJKNP-MUYFXNHWSA-N
XLogP0.36
TPSA155.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 50.36
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-[(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 with MolForge

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Related Compounds

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
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
(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-[4-[(3-chlorophenyl)methoxy]-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 78578799
11-(4-bromophenyl)-8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43851937
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,8S,9S)-8-(4-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 40629758
(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-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 19252466
(1R,9S,11S)-9-[3-methoxy-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 43850426
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
(8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581908

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc([C@@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is QASOCOFYHWJKNP-MUYFXNHWSA-N. The full InChI is InChI=1S/C23H23N3O9S2/c1-33-13-8-11(2-3-12(13)35-10-14(27)25-4-6-34-7-5-25)16-17-19(36-20-18(16)37-23(32)24-20)22(31)26(21(17)30)9-15(28)29/h2-3,8,16-17,19H,4-7,9-10H2,1H3,(H,24,32)(H,28,29)/t16-,17?,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 549.58 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43851686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).