4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium

C21H20N3O2S2+ — CID 9213381

IUPAC4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium
SMILESc1ccc(Oc2nc(C[NH+]3CCOCC3)nc3scc(-c4cccs4)c23)cc1
InChIInChI=1S/C21H19N3O2S2/c1-2-5-15(6-3-1)26-20-19-16(17-7-4-12-27-17)14-28-21(19)23-18(22-20)13-24-8-10-25-11-9-24/h1-7,12,14H,8-11,13H2/p+1
InChIKeyWHELQIQTMGKFHM-UHFFFAOYSA-O
MW410.54 g/mol
LogP3.63
Rot. Bonds5

About 4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium

4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium (PubChem CID 9213381) has the molecular formula C21H20N3O2S2+ and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium
PubChem CID9213381
Molecular FormulaC21H20N3O2S2+
Molecular Weight410.54 g/mol
Exact Mass410.10
IUPAC Name4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium
SMILESc1ccc(Oc2nc(C[NH+]3CCOCC3)nc3scc(-c4cccs4)c23)cc1
InChIInChI=1S/C21H19N3O2S2/c1-2-5-15(6-3-1)26-20-19-16(17-7-4-12-27-17)14-28-21(19)23-18(22-20)13-24-8-10-25-11-9-24/h1-7,12,14H,8-11,13H2/p+1
InChIKeyWHELQIQTMGKFHM-UHFFFAOYSA-O
XLogP3.63
TPSA48.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium with MolForge

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Related Compounds

N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 2533977
N-[(1S)-1-cyclopropylethyl]-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 9031121
2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 4849108
4-[[5-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2577387
4-[[4-(2-fluorophenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 30225587
4-[[5,6-dimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9213192
4-methyl-7-[2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
CID 42996951
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
methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
CID 9281009
2-[4-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazole
CID 26452413
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-[[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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium?
The IUPAC name of 4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium (CID 9213381) is 4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium.
What is the SMILES notation for 4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium?
The canonical SMILES for 4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium is c1ccc(Oc2nc(C[NH+]3CCOCC3)nc3scc(-c4cccs4)c23)cc1.
What is the InChIKey of 4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium?
The InChIKey is WHELQIQTMGKFHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N3O2S2/c1-2-5-15(6-3-1)26-20-19-16(17-7-4-12-27-17)14-28-21(19)23-18(22-20)13-24-8-10-25-11-9-24/h1-7,12,14H,8-11,13H2/p+1.
What are the key properties of 4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium?
4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium has a molecular weight of 410.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium is sourced from PubChem (CID 9213381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).