6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one

C13H10ClIN2OS — CID 114583850

IUPAC6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1CSc2ccccc21
InChIInChI=1S/C13H10ClIN2OS/c14-12-11(15)13(18)17(7-16-12)5-8-6-19-10-4-2-1-3-9(8)10/h1-4,7-8H,5-6H2
InChIKeyHGYRSPRBCGZNCQ-UHFFFAOYSA-N
MW404.66 g/mol
LogP3.39
Rot. Bonds2

About 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one

6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one (PubChem CID 114583850) has the molecular formula C13H10ClIN2OS and a molecular weight of 404.66 g/mol. Its IUPAC name is 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one
PubChem CID114583850
Molecular FormulaC13H10ClIN2OS
Molecular Weight404.66 g/mol
Exact Mass403.92
IUPAC Name6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1CSc2ccccc21
InChIInChI=1S/C13H10ClIN2OS/c14-12-11(15)13(18)17(7-16-12)5-8-6-19-10-4-2-1-3-9(8)10/h1-4,7-8H,5-6H2
InChIKeyHGYRSPRBCGZNCQ-UHFFFAOYSA-N
XLogP3.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.66
LogP ≤ 53.39
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

3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)quinazolin-4-one
CID 79343627
6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114583853
6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one
CID 114583740
6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one
CID 114584146
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 79349643
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513812
5-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thieno[3,2-c]pyridin-4-one
CID 116626910
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
CID 79221528
4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
CID 79314912
4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole
CID 79221598
6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one
CID 114584058
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)imidazol-2-yl]methyl]propan-2-amine
CID 79221515

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one (CID 114583850) is 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1CC1CSc2ccccc21.
What is the InChIKey of 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one?
The InChIKey is HGYRSPRBCGZNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClIN2OS/c14-12-11(15)13(18)17(7-16-12)5-8-6-19-10-4-2-1-3-9(8)10/h1-4,7-8H,5-6H2.
What are the key properties of 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one?
6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one has a molecular weight of 404.66 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).