4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium

C24H30N3O2S+ — CID 2686647

IUPAC4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
SMILESCc1ccc(C)c(Oc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)c1
InChIInChI=1S/C24H29N3O2S/c1-15-4-6-17(3)19(12-15)29-23-22-18-7-5-16(2)13-20(18)30-24(22)26-21(25-23)14-27-8-10-28-11-9-27/h4,6,12,16H,5,7-11,13-14H2,1-3H3/p+1/t16-/m1/s1
InChIKeyRENDRTRRZQZLQY-MRXNPFEDSA-O
MW424.59 g/mol
LogP3.64
Rot. Bonds4

About 4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium

4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (PubChem CID 2686647) has the molecular formula C24H30N3O2S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is 4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
PubChem CID2686647
Molecular FormulaC24H30N3O2S+
Molecular Weight424.59 g/mol
Exact Mass424.21
IUPAC Name4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
SMILESCc1ccc(C)c(Oc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)c1
InChIInChI=1S/C24H29N3O2S/c1-15-4-6-17(3)19(12-15)29-23-22-18-7-5-16(2)13-20(18)30-24(22)26-21(25-23)14-27-8-10-28-11-9-27/h4,6,12,16H,5,7-11,13-14H2,1-3H3/p+1/t16-/m1/s1
InChIKeyRENDRTRRZQZLQY-MRXNPFEDSA-O
XLogP3.64
TPSA48.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium with MolForge

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Related Compounds

4-[[12-(2-chloro-5-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 2685983
4-[[12-(2,4-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9195811
4-[[(7R)-4-dibenzofuran-2-yloxy-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2442353
(7R)-7-methyl-2-(morpholin-4-ium-4-ylmethyl)-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9111864
(7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2111876
4-[[12-(3,4-difluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9195985
4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 2686501
(3S)-1-[(7R)-7-methyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 9283197
4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2650018
4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
CID 2686659
4-[[12-[4-(2-methoxyethyl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9112348
4-[[5,6-dimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9213192

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The IUPAC name of 4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (CID 2686647) is 4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.
What is the SMILES notation for 4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The canonical SMILES for 4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is Cc1ccc(C)c(Oc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)c1.
What is the InChIKey of 4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The InChIKey is RENDRTRRZQZLQY-MRXNPFEDSA-O. The full InChI is InChI=1S/C24H29N3O2S/c1-15-4-6-17(3)19(12-15)29-23-22-18-7-5-16(2)13-20(18)30-24(22)26-21(25-23)14-27-8-10-28-11-9-27/h4,6,12,16H,5,7-11,13-14H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of 4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium has a molecular weight of 424.59 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is sourced from PubChem (CID 2686647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).