2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H16N6OS — CID 137048520

IUPAC2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1nc([C@@H]2CCCN2Cc2nc3ccsc3c(=O)[nH]2)n[nH]1
InChIInChI=1S/C14H16N6OS/c1-8-15-13(19-18-8)10-3-2-5-20(10)7-11-16-9-4-6-22-12(9)14(21)17-11/h4,6,10H,2-3,5,7H2,1H3,(H,15,18,19)(H,16,17,21)/t10-/m0/s1
InChIKeyGECZDQJCLMZRHB-JTQLQIEISA-N
MW316.39 g/mol
LogP1.75
Rot. Bonds3

About 2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137048520) has the molecular formula C14H16N6OS and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137048520
Molecular FormulaC14H16N6OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1nc([C@@H]2CCCN2Cc2nc3ccsc3c(=O)[nH]2)n[nH]1
InChIInChI=1S/C14H16N6OS/c1-8-15-13(19-18-8)10-3-2-5-20(10)7-11-16-9-4-6-22-12(9)14(21)17-11/h4,6,10H,2-3,5,7H2,1H3,(H,15,18,19)(H,16,17,21)/t10-/m0/s1
InChIKeyGECZDQJCLMZRHB-JTQLQIEISA-N
XLogP1.75
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136726881
2-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135819516
2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135670638
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137078252
2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137060902
2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135882477
2-methyl-7-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 91839409
2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869253
2-cyclopropyl-5-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 124750128

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137048520) is 2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1nc([C@@H]2CCCN2Cc2nc3ccsc3c(=O)[nH]2)n[nH]1.
What is the InChIKey of 2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GECZDQJCLMZRHB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N6OS/c1-8-15-13(19-18-8)10-3-2-5-20(10)7-11-16-9-4-6-22-12(9)14(21)17-11/h4,6,10H,2-3,5,7H2,1H3,(H,15,18,19)(H,16,17,21)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 316.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137048520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).