(2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol

C11H19N5O3S — CID 139200287

IUPAC(2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol
SMILESCCN1C(=O)N(CC)[C@H]2NN=C3SCC(=O)N3[C@H]21.CO
InChIInChI=1S/C10H15N5O2S.CH4O/c1-3-13-7-8(14(4-2)10(13)17)15-6(16)5-18-9(15)12-11-7;1-2/h7-8,11H,3-5H2,1-2H3;2H,1H3/t7-,8-;/m1./s1
InChIKeySSIOYVACTCYYIX-SCLLHFNJSA-N
MW301.37 g/mol
LogP-0.53
Rot. Bonds2

About (2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol

(2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol (PubChem CID 139200287) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol.

Molecular Properties

Compound Name(2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol
PubChem CID139200287
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name(2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol
SMILESCCN1C(=O)N(CC)[C@H]2NN=C3SCC(=O)N3[C@H]21.CO
InChIInChI=1S/C10H15N5O2S.CH4O/c1-3-13-7-8(14(4-2)10(13)17)15-6(16)5-18-9(15)12-11-7;1-2/h7-8,11H,3-5H2,1-2H3;2H,1H3/t7-,8-;/m1./s1
InChIKeySSIOYVACTCYYIX-SCLLHFNJSA-N
XLogP-0.53
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol with MolForge

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Related Compounds

(11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione
CID 162395426
(3aR,6aR)-4,6-diethyl-2,2-dioxo-1,3,3a,6a-tetrahydroimidazo[4,5-c][1,2,5]thiadiazol-5-one
CID 1492482
(11Z)-3,5-diethyl-11-(2-oxo-1-pentylindol-3-ylidene)-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione
CID 162395960
(3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 726237
4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
CID 155292871
(5R)-5-(1-ethylpyrazol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51388385
[4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate
CID 708399
[(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate
CID 829189
1,4-diethyl-3,6-bis(piperidin-1-ylmethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 3665151
(3aS,6aS)-3,6-diethyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 698690
ethyl (5R)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 641896
ethyl 7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol?
The IUPAC name of (2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol (CID 139200287) is (2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol.
What is the SMILES notation for (2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol?
The canonical SMILES for (2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol is CCN1C(=O)N(CC)[C@H]2NN=C3SCC(=O)N3[C@H]21.CO.
What is the InChIKey of (2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol?
The InChIKey is SSIOYVACTCYYIX-SCLLHFNJSA-N. The full InChI is InChI=1S/C10H15N5O2S.CH4O/c1-3-13-7-8(14(4-2)10(13)17)15-6(16)5-18-9(15)12-11-7;1-2/h7-8,11H,3-5H2,1-2H3;2H,1H3/t7-,8-;/m1./s1.
What are the key properties of (2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol?
(2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol has a molecular weight of 301.37 g/mol, XLogP of -0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol is sourced from PubChem (CID 139200287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).