3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one

C12H9ClN2OS2 — CID 39804649

IUPAC3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(Cc3ccc(Cl)s3)cnc12
InChIInChI=1S/C12H9ClN2OS2/c1-7-5-17-11-10(7)14-6-15(12(11)16)4-8-2-3-9(13)18-8/h2-3,5-6H,4H2,1H3
InChIKeyAYJDDXJAGMGCJV-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.53
Rot. Bonds2

About 3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one

3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 39804649) has the molecular formula C12H9ClN2OS2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID39804649
Molecular FormulaC12H9ClN2OS2
Molecular Weight296.80 g/mol
Exact Mass295.98
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(Cc3ccc(Cl)s3)cnc12
InChIInChI=1S/C12H9ClN2OS2/c1-7-5-17-11-10(7)14-6-15(12(11)16)4-8-2-3-9(13)18-8/h2-3,5-6H,4H2,1H3
InChIKeyAYJDDXJAGMGCJV-UHFFFAOYSA-N
XLogP3.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,6-dichlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685639
3-[(3-chlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685652
3-[(5-chloropyrazin-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 103054670
7-methyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 102685602
3-[(3,5-dimethylphenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685812
7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 102685782
7-methyl-3-[(4-methylpyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 146130098
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685671
3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685839
3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685321
3-[(E)-3-chloroprop-2-enyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685617
3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685349

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one (CID 39804649) is 3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(Cc3ccc(Cl)s3)cnc12.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is AYJDDXJAGMGCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS2/c1-7-5-17-11-10(7)14-6-15(12(11)16)4-8-2-3-9(13)18-8/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 296.80 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 39804649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).