5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione

C14H13N5O3S — CID 129101231

IUPAC5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-n2cccn2)sc2[nH]c(=O)n([C@@H]3CCNC3=O)c(=O)c12
InChIInChI=1S/C14H13N5O3S/c1-7-9-11(23-13(7)18-6-2-4-16-18)17-14(22)19(12(9)21)8-3-5-15-10(8)20/h2,4,6,8H,3,5H2,1H3,(H,15,20)(H,17,22)/t8-/m1/s1
InChIKeyYPYMOWHUKLSIHI-MRVPVSSYSA-N
MW331.36 g/mol
LogP0.31
Rot. Bonds2

About 5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione

5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101231) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129101231
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-n2cccn2)sc2[nH]c(=O)n([C@@H]3CCNC3=O)c(=O)c12
InChIInChI=1S/C14H13N5O3S/c1-7-9-11(23-13(7)18-6-2-4-16-18)17-14(22)19(12(9)21)8-3-5-15-10(8)20/h2,4,6,8H,3,5H2,1H3,(H,15,20)(H,17,22)/t8-/m1/s1
InChIKeyYPYMOWHUKLSIHI-MRVPVSSYSA-N
XLogP0.31
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 129101231) is 5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-n2cccn2)sc2[nH]c(=O)n([C@@H]3CCNC3=O)c(=O)c12.
What is the InChIKey of 5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YPYMOWHUKLSIHI-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-7-9-11(23-13(7)18-6-2-4-16-18)17-14(22)19(12(9)21)8-3-5-15-10(8)20/h2,4,6,8H,3,5H2,1H3,(H,15,20)(H,17,22)/t8-/m1/s1.
What are the key properties of 5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 331.36 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).