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

C22H25N3O2S — CID 2464530

IUPAC4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCc1cccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C22H25N3O2S/c1-15-5-4-6-16(13-15)27-21-20-17-7-2-3-8-18(17)28-22(20)24-19(23-21)14-25-9-11-26-12-10-25/h4-6,13H,2-3,7-12,14H2,1H3
InChIKeyTXBSZFRAJWPCKW-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.50
Rot. Bonds4

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

4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 2464530) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
PubChem CID2464530
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCc1cccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C22H25N3O2S/c1-15-5-4-6-16(13-15)27-21-20-17-7-2-3-8-18(17)28-22(20)24-19(23-21)14-25-9-11-26-12-10-25/h4-6,13H,2-3,7-12,14H2,1H3
InChIKeyTXBSZFRAJWPCKW-UHFFFAOYSA-N
XLogP4.50
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 2464530) is 4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is Cc1cccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1.
What is the InChIKey of 4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The InChIKey is TXBSZFRAJWPCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-5-4-6-16(13-15)27-21-20-17-7-2-3-8-18(17)28-22(20)24-19(23-21)14-25-9-11-26-12-10-25/h4-6,13H,2-3,7-12,14H2,1H3.
What are the key properties of 4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 395.53 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 2464530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).