4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium

C17H24N7OS2+ — CID 9292015

IUPAC4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
SMILESCc1sc2nc(C[NH+]3CCOCC3)nc(Sc3nnnn3C(C)C)c2c1C
InChIInChI=1S/C17H23N7OS2/c1-10(2)24-17(20-21-22-24)27-16-14-11(3)12(4)26-15(14)18-13(19-16)9-23-5-7-25-8-6-23/h10H,5-9H2,1-4H3/p+1
InChIKeyVFLQNAAPTSFAGP-UHFFFAOYSA-O
MW406.56 g/mol
LogP1.44
Rot. Bonds5

About 4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium

4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (PubChem CID 9292015) has the molecular formula C17H24N7OS2+ and a molecular weight of 406.56 g/mol. Its IUPAC name is 4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
PubChem CID9292015
Molecular FormulaC17H24N7OS2+
Molecular Weight406.56 g/mol
Exact Mass406.15
IUPAC Name4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
SMILESCc1sc2nc(C[NH+]3CCOCC3)nc(Sc3nnnn3C(C)C)c2c1C
InChIInChI=1S/C17H23N7OS2/c1-10(2)24-17(20-21-22-24)27-16-14-11(3)12(4)26-15(14)18-13(19-16)9-23-5-7-25-8-6-23/h10H,5-9H2,1-4H3/p+1
InChIKeyVFLQNAAPTSFAGP-UHFFFAOYSA-O
XLogP1.44
TPSA83.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium with MolForge

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Related Compounds

4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9291199
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
methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
CID 9281009
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
N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9281609
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-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol
CID 9250923

Frequently Asked Questions

What is the IUPAC name of 4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The IUPAC name of 4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (CID 9292015) is 4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.
What is the SMILES notation for 4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The canonical SMILES for 4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is Cc1sc2nc(C[NH+]3CCOCC3)nc(Sc3nnnn3C(C)C)c2c1C.
What is the InChIKey of 4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The InChIKey is VFLQNAAPTSFAGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N7OS2/c1-10(2)24-17(20-21-22-24)27-16-14-11(3)12(4)26-15(14)18-13(19-16)9-23-5-7-25-8-6-23/h10H,5-9H2,1-4H3/p+1.
What are the key properties of 4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium has a molecular weight of 406.56 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is sourced from PubChem (CID 9292015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).