4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium

C16H22N7OS2+ — CID 9291199

IUPAC4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
SMILESCCn1nnnc1Sc1nc(C[NH+]2CCOCC2)nc2sc(C)c(C)c12
InChIInChI=1S/C16H21N7OS2/c1-4-23-16(19-20-21-23)26-15-13-10(2)11(3)25-14(13)17-12(18-15)9-22-5-7-24-8-6-22/h4-9H2,1-3H3/p+1
InChIKeyAIFSTEPZPJDYJY-UHFFFAOYSA-O
MW392.53 g/mol
LogP0.88
Rot. Bonds5

About 4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium

4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (PubChem CID 9291199) has the molecular formula C16H22N7OS2+ and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
PubChem CID9291199
Molecular FormulaC16H22N7OS2+
Molecular Weight392.53 g/mol
Exact Mass392.13
IUPAC Name4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
SMILESCCn1nnnc1Sc1nc(C[NH+]2CCOCC2)nc2sc(C)c(C)c12
InChIInChI=1S/C16H21N7OS2/c1-4-23-16(19-20-21-23)26-15-13-10(2)11(3)25-14(13)17-12(18-15)9-22-5-7-24-8-6-22/h4-9H2,1-3H3/p+1
InChIKeyAIFSTEPZPJDYJY-UHFFFAOYSA-O
XLogP0.88
TPSA83.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium with MolForge

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Related Compounds

4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9292015
4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 2125585
5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
CID 2464430
4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 2412396
N-(4-fluorophenyl)-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9212139
4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine
CID 2566107
4-[[5,6-dimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9213192
N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9113338
4-[[5,6-dimethyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 24566190
4-[[5,6-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 133408485
2-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-propylquinazolin-4-one
CID 26441666
methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
CID 9281009

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The IUPAC name of 4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (CID 9291199) is 4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.
What is the SMILES notation for 4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The canonical SMILES for 4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is CCn1nnnc1Sc1nc(C[NH+]2CCOCC2)nc2sc(C)c(C)c12.
What is the InChIKey of 4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The InChIKey is AIFSTEPZPJDYJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N7OS2/c1-4-23-16(19-20-21-23)26-15-13-10(2)11(3)25-14(13)17-12(18-15)9-22-5-7-24-8-6-22/h4-9H2,1-3H3/p+1.
What are the key properties of 4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium has a molecular weight of 392.53 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is sourced from PubChem (CID 9291199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).