7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C11H9N3OS — CID 135474205

IUPAC7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(Cc3ccsc3)c[nH]c12
InChIInChI=1S/C11H9N3OS/c15-11-10-9(13-6-14-11)8(4-12-10)3-7-1-2-16-5-7/h1-2,4-6,12H,3H2,(H,13,14,15)
InChIKeyDZRJGBKWVIJPOL-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.90
Rot. Bonds2

About 7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135474205) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135474205
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(Cc3ccsc3)c[nH]c12
InChIInChI=1S/C11H9N3OS/c15-11-10-9(13-6-14-11)8(4-12-10)3-7-1-2-16-5-7/h1-2,4-6,12H,3H2,(H,13,14,15)
InChIKeyDZRJGBKWVIJPOL-UHFFFAOYSA-N
XLogP1.90
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CI 972
CID 135418360
9-Deaza-9-(3-thienylmethyl)guanine
CID 135512468
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-7-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-4-fluorobenzonitrile
CID 145953544
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-7-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-4-fluorobenzonitrile
CID 145973616
CI-972 free base
CID 135418361
2-amino-7-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135433598
7-Benzyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135449028
7-Pyridin-3-ylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135524425
7-(Cyclopentylmethyl)-1H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135535894
2-Amino-7-thiophen-2-ylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135535919
2-Amino-7-(tetrahydro-thiophen-2-ylmethyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135552944
2,6-Diamino-7-(thiophen-2-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
CID 136179496

Frequently Asked Questions

What is the IUPAC name of 7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135474205) is 7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(Cc3ccsc3)c[nH]c12.
What is the InChIKey of 7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is DZRJGBKWVIJPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c15-11-10-9(13-6-14-11)8(4-12-10)3-7-1-2-16-5-7/h1-2,4-6,12H,3H2,(H,13,14,15).
What are the key properties of 7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 231.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135474205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).