3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

C13H9IN2OS — CID 115650943

IUPAC3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1Cc1ccc(I)cc1
InChIInChI=1S/C13H9IN2OS/c14-10-3-1-9(2-4-10)7-16-8-15-11-5-6-18-12(11)13(16)17/h1-6,8H,7H2
InChIKeyWITPTGCWXHOKGG-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.11
Rot. Bonds2

About 3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 115650943) has the molecular formula C13H9IN2OS and a molecular weight of 368.20 g/mol. Its IUPAC name is 3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID115650943
Molecular FormulaC13H9IN2OS
Molecular Weight368.20 g/mol
Exact Mass367.95
IUPAC Name3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1Cc1ccc(I)cc1
InChIInChI=1S/C13H9IN2OS/c14-10-3-1-9(2-4-10)7-16-8-15-11-5-6-18-12(11)13(16)17/h1-6,8H,7H2
InChIKeyWITPTGCWXHOKGG-UHFFFAOYSA-N
XLogP3.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzohydrazide
CID 63577775
3-[(3-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 27065071
3-[(6-hydrazinyl-3-pyridinyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 62244842
3-[[6-(ethylamino)-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 62209405
3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one
CID 115575432
3-[(E)-4-chlorobut-2-enyl]thieno[3,2-d]pyrimidin-4-one
CID 64681015
3-[(2-amino-1,3-thiazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 79774558
3-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 47160423
3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 51280236
3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 39013477
4-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]benzenesulfonamide
CID 39796767
3-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 33278584

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 115650943) is 3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2ncn1Cc1ccc(I)cc1.
What is the InChIKey of 3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WITPTGCWXHOKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2OS/c14-10-3-1-9(2-4-10)7-16-8-15-11-5-6-18-12(11)13(16)17/h1-6,8H,7H2.
What are the key properties of 3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 368.20 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 115650943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).