(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

C21H31N4O2S+ — CID 9283197

IUPAC(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
SMILESC[C@@H]1CCc2c(sc3nc(C[NH+]4CCOCC4)nc(N4CCC[C@H](O)C4)c23)C1
InChIInChI=1S/C21H30N4O2S/c1-14-4-5-16-17(11-14)28-21-19(16)20(25-6-2-3-15(26)12-25)22-18(23-21)13-24-7-9-27-10-8-24/h14-15,26H,2-13H2,1H3/p+1/t14-,15+/m1/s1
InChIKeyMSMQWBLSCSMTNL-CABCVRRESA-O
MW403.57 g/mol
LogP1.19
Rot. Bonds3

About (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

(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 (PubChem CID 9283197) has the molecular formula C21H31N4O2S+ and a molecular weight of 403.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9283197
Molecular FormulaC21H31N4O2S+
Molecular Weight403.57 g/mol
Exact Mass403.22
IUPAC Name(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
SMILESC[C@@H]1CCc2c(sc3nc(C[NH+]4CCOCC4)nc(N4CCC[C@H](O)C4)c23)C1
InChIInChI=1S/C21H30N4O2S/c1-14-4-5-16-17(11-14)28-21-19(16)20(25-6-2-3-15(26)12-25)22-18(23-21)13-24-7-9-27-10-8-24/h14-15,26H,2-13H2,1H3/p+1/t14-,15+/m1/s1
InChIKeyMSMQWBLSCSMTNL-CABCVRRESA-O
XLogP1.19
TPSA62.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3R)-1-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 92785091
4-[(12-pyrrolidin-1-yl-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 2686201
(2R,6R)-2,6-dimethyl-4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 9211284
1-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperidin-3-ol
CID 42992661
(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-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 24715434
(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122812
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
(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
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-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 97499671
4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2461174

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCc2c(sc3nc(C[NH+]4CCOCC4)nc(N4CCC[C@H](O)C4)c23)C1.
What is the InChIKey of (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?
The InChIKey is MSMQWBLSCSMTNL-CABCVRRESA-O. The full InChI is InChI=1S/C21H30N4O2S/c1-14-4-5-16-17(11-14)28-21-19(16)20(25-6-2-3-15(26)12-25)22-18(23-21)13-24-7-9-27-10-8-24/h14-15,26H,2-13H2,1H3/p+1/t14-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.57 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 9283197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).