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

C23H24N4O2S — CID 9213459

IUPAC4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
SMILESC[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc(C#N)cc4)c23)C1
InChIInChI=1S/C23H24N4O2S/c1-15-2-7-18-19(12-15)30-23-21(18)22(29-17-5-3-16(13-24)4-6-17)25-20(26-23)14-27-8-10-28-11-9-27/h3-6,15H,2,7-12,14H2,1H3/t15-/m1/s1
InChIKeyCKROLQOWVOTWIL-OAHLLOKOSA-N
MW420.54 g/mol
LogP4.31
Rot. Bonds4

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

4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 9213459) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
PubChem CID9213459
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
SMILESC[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc(C#N)cc4)c23)C1
InChIInChI=1S/C23H24N4O2S/c1-15-2-7-18-19(12-15)30-23-21(18)22(29-17-5-3-16(13-24)4-6-17)25-20(26-23)14-27-8-10-28-11-9-27/h3-6,15H,2,7-12,14H2,1H3/t15-/m1/s1
InChIKeyCKROLQOWVOTWIL-OAHLLOKOSA-N
XLogP4.31
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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
(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
4-[[(7R)-4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2470546
4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
CID 2686395
4-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]benzamide
CID 9108860
4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2122124
(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)-7-methyl-2-(morpholin-4-ylmethyl)-N-phenylmethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9108949
4-[[12-(4-chloro-3-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2686794
4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2563117
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile?
The IUPAC name of 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) is 4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile is C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc(C#N)cc4)c23)C1.
What is the InChIKey of 4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile?
The InChIKey is CKROLQOWVOTWIL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-15-2-7-18-19(12-15)30-23-21(18)22(29-17-5-3-16(13-24)4-6-17)25-20(26-23)14-27-8-10-28-11-9-27/h3-6,15H,2,7-12,14H2,1H3/t15-/m1/s1.
What are the key properties of 4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile?
4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 420.54 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 9213459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).