4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

C24H23F6N3O2S — CID 2107037

IUPAC4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESC[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)C1
InChIInChI=1S/C24H23F6N3O2S/c1-13-2-3-17-18(8-13)36-22-20(17)21(31-19(32-22)12-33-4-6-34-7-5-33)35-16-10-14(23(25,26)27)9-15(11-16)24(28,29)30/h9-11,13H,2-8,12H2,1H3/t13-/m1/s1
InChIKeyJMWICUJEBSNGNZ-CYBMUJFWSA-N
MW531.52 g/mol
LogP6.48
Rot. Bonds4

About 4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 2107037) has the molecular formula C24H23F6N3O2S and a molecular weight of 531.52 g/mol. Its IUPAC name is 4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
PubChem CID2107037
Molecular FormulaC24H23F6N3O2S
Molecular Weight531.52 g/mol
Exact Mass531.14
IUPAC Name4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESC[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)C1
InChIInChI=1S/C24H23F6N3O2S/c1-13-2-3-17-18(8-13)36-22-20(17)21(31-19(32-22)12-33-4-6-34-7-5-33)35-16-10-14(23(25,26)27)9-15(11-16)24(28,29)30/h9-11,13H,2-8,12H2,1H3/t13-/m1/s1
InChIKeyJMWICUJEBSNGNZ-CYBMUJFWSA-N
XLogP6.48
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine with MolForge

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Related Compounds

4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
CID 9213459
4-methyl-7-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
CID 2686663
4-[[(7R)-4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2470546
4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 9282368
(7R)-7-methyl-N-(2-morpholin-4-ylethyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9282510
(7S)-N-(4-methoxyphenyl)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2686304
(2R)-1-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 9310901
4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2122124
4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
CID 2686395
(7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9211877
(7S)-7-methyl-2-(morpholin-4-ylmethyl)-N-phenylmethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9108949
4-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 9282842

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 2107037) is 4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)C1.
What is the InChIKey of 4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The InChIKey is JMWICUJEBSNGNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23F6N3O2S/c1-13-2-3-17-18(8-13)36-22-20(17)21(31-19(32-22)12-33-4-6-34-7-5-33)35-16-10-14(23(25,26)27)9-15(11-16)24(28,29)30/h9-11,13H,2-8,12H2,1H3/t13-/m1/s1.
What are the key properties of 4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 531.52 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-4-[3,5-bis(trifluoromethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 2107037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).