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

C20H21N3O5S2 — CID 19251187

IUPAC2-[(1S,8R,9S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)cc1
InChIInChI=1S/C20H21N3O5S2/c1-3-22(4-2)11-7-5-10(6-8-11)13-14-16(29-17-15(13)30-20(28)21-17)19(27)23(18(14)26)9-12(24)25/h5-8,13-14,16H,3-4,9H2,1-2H3,(H,21,28)(H,24,25)/t13-,14+,16-/m0/s1
InChIKeyTWINUPVXBJQZIY-LZWOXQAQSA-N
MW447.54 g/mol
LogP1.96
Rot. Bonds6

About 2-[(1S,8R,9S)-8-[4-(diethylamino)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-[4-(diethylamino)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 19251187) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-[4-(diethylamino)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-[4-(diethylamino)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 CID19251187
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name2-[(1S,8R,9S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)cc1
InChIInChI=1S/C20H21N3O5S2/c1-3-22(4-2)11-7-5-10(6-8-11)13-14-16(29-17-15(13)30-20(28)21-17)19(27)23(18(14)26)9-12(24)25/h5-8,13-14,16H,3-4,9H2,1-2H3,(H,21,28)(H,24,25)/t13-,14+,16-/m0/s1
InChIKeyTWINUPVXBJQZIY-LZWOXQAQSA-N
XLogP1.96
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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
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
(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251637
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-[(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-[(8S)-8-[4-[(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 78578784
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-[(8R)-8-[4-[2-(naphthalen-2-ylamino)-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 43851658
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-[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
2-[(8R)-8-[4-[2-(3,4-dichloroanilino)-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 43851659
2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 43851652

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8R,9S)-8-[4-(diethylamino)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-[4-(diethylamino)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 19251187) is 2-[(1S,8R,9S)-8-[4-(diethylamino)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-[4-(diethylamino)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-[4-(diethylamino)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 CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)cc1.
What is the InChIKey of 2-[(1S,8R,9S)-8-[4-(diethylamino)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 TWINUPVXBJQZIY-LZWOXQAQSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-3-22(4-2)11-7-5-10(6-8-11)13-14-16(29-17-15(13)30-20(28)21-17)19(27)23(18(14)26)9-12(24)25/h5-8,13-14,16H,3-4,9H2,1-2H3,(H,21,28)(H,24,25)/t13-,14+,16-/m0/s1.
What are the key properties of 2-[(1S,8R,9S)-8-[4-(diethylamino)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-[4-(diethylamino)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 447.54 g/mol, XLogP of 1.96, 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-[4-(diethylamino)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 19251187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).