6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

C15H13N5OS — CID 136603385

IUPAC6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc(Cn3cccc3)[nH]c(=O)c2s1
InChIInChI=1S/C15H13N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h2-7H,8H2,1H3,(H,16,19)(H,17,18,21)
InChIKeyGSCMHCRMTMCNFO-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.53
Rot. Bonds3

About 6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136603385) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136603385
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc(Cn3cccc3)[nH]c(=O)c2s1
InChIInChI=1S/C15H13N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h2-7H,8H2,1H3,(H,16,19)(H,17,18,21)
InChIKeyGSCMHCRMTMCNFO-UHFFFAOYSA-N
XLogP2.53
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 136603385) is 6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is Cc1[nH]ncc1-c1cc2nc(Cn3cccc3)[nH]c(=O)c2s1.
What is the InChIKey of 6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GSCMHCRMTMCNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h2-7H,8H2,1H3,(H,16,19)(H,17,18,21).
What are the key properties of 6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 311.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-pyrazol-4-yl)-2-(pyrrol-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136603385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).