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

C24H20N2O6S2 — CID 19251177

IUPAC2-[(1S,8R,9S)-8-[2-[(3-methylphenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
SMILESCc1cccc(COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)c1
InChIInChI=1S/C24H20N2O6S2/c1-12-5-4-6-13(9-12)11-32-15-8-3-2-7-14(15)17-18-20(33-21-19(17)34-24(31)25-21)23(30)26(22(18)29)10-16(27)28/h2-9,17-18,20H,10-11H2,1H3,(H,25,31)(H,27,28)/t17-,18+,20-/m0/s1
InChIKeyFUTAPASIEVWQLF-NSHGMRRFSA-N
MW496.57 g/mol
LogP3.00
Rot. Bonds6

About 2-[(1S,8R,9S)-8-[2-[(3-methylphenyl)methoxy]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-[2-[(3-methylphenyl)methoxy]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 19251177) has the molecular formula C24H20N2O6S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-[2-[(3-methylphenyl)methoxy]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-[2-[(3-methylphenyl)methoxy]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 CID19251177
Molecular FormulaC24H20N2O6S2
Molecular Weight496.57 g/mol
Exact Mass496.08
IUPAC Name2-[(1S,8R,9S)-8-[2-[(3-methylphenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
SMILESCc1cccc(COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)c1
InChIInChI=1S/C24H20N2O6S2/c1-12-5-4-6-13(9-12)11-32-15-8-3-2-7-14(15)17-18-20(33-21-19(17)34-24(31)25-21)23(30)26(22(18)29)10-16(27)28/h2-9,17-18,20H,10-11H2,1H3,(H,25,31)(H,27,28)/t17-,18+,20-/m0/s1
InChIKeyFUTAPASIEVWQLF-NSHGMRRFSA-N
XLogP3.00
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[(3-methylphenyl)methoxy]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-(2-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 19251144
2-[(8R)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]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 43849771
(8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578471
2-[(8R)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]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 43849772
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
2-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]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 19251184
2-[(8S)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 45155852
2-[(8R)-5,10,12-trioxo-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 43849752
2-[(1S,8R,9S)-8-[5-chloro-2-[2-(3-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 19253908
2-[(8R)-8-[5-chloro-2-[2-(3-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 43851744
2-[(8R)-5,10,12-trioxo-8-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 43851718
2-[(8R)-8-[2-[2-(4-chloroanilino)-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 43851715

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8R,9S)-8-[2-[(3-methylphenyl)methoxy]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-[2-[(3-methylphenyl)methoxy]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 19251177) is 2-[(1S,8R,9S)-8-[2-[(3-methylphenyl)methoxy]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-[2-[(3-methylphenyl)methoxy]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-[2-[(3-methylphenyl)methoxy]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 Cc1cccc(COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)c1.
What is the InChIKey of 2-[(1S,8R,9S)-8-[2-[(3-methylphenyl)methoxy]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 FUTAPASIEVWQLF-NSHGMRRFSA-N. The full InChI is InChI=1S/C24H20N2O6S2/c1-12-5-4-6-13(9-12)11-32-15-8-3-2-7-14(15)17-18-20(33-21-19(17)34-24(31)25-21)23(30)26(22(18)29)10-16(27)28/h2-9,17-18,20H,10-11H2,1H3,(H,25,31)(H,27,28)/t17-,18+,20-/m0/s1.
What are the key properties of 2-[(1S,8R,9S)-8-[2-[(3-methylphenyl)methoxy]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-[2-[(3-methylphenyl)methoxy]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 496.57 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,8R,9S)-8-[2-[(3-methylphenyl)methoxy]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 19251177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).