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

C23H21N6OS3+ — CID 2577387

IUPAC4-[[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
SMILESc1ccc(-c2csc3nc(C[NH+]4CCOCC4)nc(Sc4n[nH]c(-c5cccs5)n4)c23)cc1
InChIInChI=1S/C23H20N6OS3/c1-2-5-15(6-3-1)16-14-32-21-19(16)22(25-18(24-21)13-29-8-10-30-11-9-29)33-23-26-20(27-28-23)17-7-4-12-31-17/h1-7,12,14H,8-11,13H2,(H,26,27,28)/p+1
InChIKeyKNGVZDCIWLGDTM-UHFFFAOYSA-O
MW493.66 g/mol
LogP3.77
Rot. Bonds6

About 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

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 (PubChem CID 2577387) has the molecular formula C23H21N6OS3+ and a molecular weight of 493.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID2577387
Molecular FormulaC23H21N6OS3+
Molecular Weight493.66 g/mol
Exact Mass493.09
IUPAC Name4-[[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
SMILESc1ccc(-c2csc3nc(C[NH+]4CCOCC4)nc(Sc4n[nH]c(-c5cccs5)n4)c23)cc1
InChIInChI=1S/C23H20N6OS3/c1-2-5-15(6-3-1)16-14-32-21-19(16)22(25-18(24-21)13-29-8-10-30-11-9-29)33-23-26-20(27-28-23)17-7-4-12-31-17/h1-7,12,14H,8-11,13H2,(H,26,27,28)/p+1
InChIKeyKNGVZDCIWLGDTM-UHFFFAOYSA-O
XLogP3.77
TPSA81.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium
CID 9213381
N-[(1S)-1-cyclopropylethyl]-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 9031121
N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 2533977
4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 2099789
5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023047
N-(3-fluorophenyl)-2-[methyl-[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 2576140
4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 4788374
2-benzyl-4-chloro-5-phenylthieno[2,3-d]pyrimidine
CID 12824912
2-phenyl-5-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 7857109
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 9266342
5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-thiophen-2-yl-1,2,4-thiadiazole
CID 2746675
4-[[4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 43036364

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2csc3nc(C[NH+]4CCOCC4)nc(Sc4n[nH]c(-c5cccs5)n4)c23)cc1.
What is the InChIKey of 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?
The InChIKey is KNGVZDCIWLGDTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N6OS3/c1-2-5-15(6-3-1)16-14-32-21-19(16)22(25-18(24-21)13-29-8-10-30-11-9-29)33-23-26-20(27-28-23)17-7-4-12-31-17/h1-7,12,14H,8-11,13H2,(H,26,27,28)/p+1.
What are the key properties of 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?
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 has a molecular weight of 493.66 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2577387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).