10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C23H33N3O3S2 — CID 31720099

IUPAC10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)CN1CCO[C@@H](CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)C1
InChIInChI=1S/C23H33N3O3S2/c1-15(2)11-25-8-10-29-17(12-25)14-30-23-24-21-20(18-6-3-7-19(18)31-21)22(27)26(23)13-16-5-4-9-28-16/h15-17H,3-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyKWUIHDJTUUPURB-DLBZAZTESA-N
MW463.67 g/mol
LogP3.57
Rot. Bonds7

About 10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 31720099) has the molecular formula C23H33N3O3S2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID31720099
Molecular FormulaC23H33N3O3S2
Molecular Weight463.67 g/mol
Exact Mass463.20
IUPAC Name10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)CN1CCO[C@@H](CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)C1
InChIInChI=1S/C23H33N3O3S2/c1-15(2)11-25-8-10-29-17(12-25)14-30-23-24-21-20(18-6-3-7-19(18)31-21)22(27)26(23)13-16-5-4-9-28-16/h15-17H,3-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyKWUIHDJTUUPURB-DLBZAZTESA-N
XLogP3.57
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.67
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

10-(oxan-2-ylmethylsulfanyl)-11-(oxolan-2-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 42976716
3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40628916
propan-2-yl 2-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 7836851
3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2529889
(2R)-2-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanenitrile
CID 2561029
10-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2561301
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823877
2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7557743
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40973323
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124838149
10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8955732
(2R)-N,N-dimethyl-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
CID 8600949

Frequently Asked Questions

What is the IUPAC name of 10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 31720099) is 10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CC(C)CN1CCO[C@@H](CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)C1.
What is the InChIKey of 10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is KWUIHDJTUUPURB-DLBZAZTESA-N. The full InChI is InChI=1S/C23H33N3O3S2/c1-15(2)11-25-8-10-29-17(12-25)14-30-23-24-21-20(18-6-3-7-19(18)31-21)22(27)26(23)13-16-5-4-9-28-16/h15-17H,3-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 463.67 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 31720099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).