2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid

C16H17N5O3S — CID 136603245

IUPAC2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid
SMILESCc1[nH]ncc1-c1cc2nc(C3CCCN3CC(=O)O)[nH]c(=O)c2s1
InChIInChI=1S/C16H17N5O3S/c1-8-9(6-17-20-8)12-5-10-14(25-12)16(24)19-15(18-10)11-3-2-4-21(11)7-13(22)23/h5-6,11H,2-4,7H2,1H3,(H,17,20)(H,22,23)(H,18,19,24)
InChIKeyOLFOOQKTUYWRDV-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.90
Rot. Bonds4

About 2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid

2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 136603245) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid
PubChem CID136603245
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid
SMILESCc1[nH]ncc1-c1cc2nc(C3CCCN3CC(=O)O)[nH]c(=O)c2s1
InChIInChI=1S/C16H17N5O3S/c1-8-9(6-17-20-8)12-5-10-14(25-12)16(24)19-15(18-10)11-3-2-4-21(11)7-13(22)23/h5-6,11H,2-4,7H2,1H3,(H,17,20)(H,22,23)(H,18,19,24)
InChIKeyOLFOOQKTUYWRDV-UHFFFAOYSA-N
XLogP1.90
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid
CID 136603311
2-(4-ethyl-1-methylpiperidin-2-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 153349548
2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 138527138
6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603443
2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 137198571
2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 138527160
2-[(cyclopentylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603284
6-(5-methyl-1H-pyrazol-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603282
6-(5-methyl-1H-pyrazol-4-yl)-2-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603207
2-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603431
2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603430
2-[2-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]acetic acid
CID 171648358

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid (CID 136603245) is 2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid is Cc1[nH]ncc1-c1cc2nc(C3CCCN3CC(=O)O)[nH]c(=O)c2s1.
What is the InChIKey of 2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid?
The InChIKey is OLFOOQKTUYWRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-8-9(6-17-20-8)12-5-10-14(25-12)16(24)19-15(18-10)11-3-2-4-21(11)7-13(22)23/h5-6,11H,2-4,7H2,1H3,(H,17,20)(H,22,23)(H,18,19,24).
What are the key properties of 2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid?
2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 359.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 136603245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).