6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one

C11H10ClIN2OS — CID 114583825

IUPAC6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCc1ccc(Cn2cnc(Cl)c(I)c2=O)s1
InChIInChI=1S/C11H10ClIN2OS/c1-2-7-3-4-8(17-7)5-15-6-14-10(12)9(13)11(15)16/h3-4,6H,2,5H2,1H3
InChIKeyACKNFZQFSWXDRO-UHFFFAOYSA-N
MW380.64 g/mol
LogP3.17
Rot. Bonds3

About 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one

6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 114583825) has the molecular formula C11H10ClIN2OS and a molecular weight of 380.64 g/mol. Its IUPAC name is 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID114583825
Molecular FormulaC11H10ClIN2OS
Molecular Weight380.64 g/mol
Exact Mass379.92
IUPAC Name6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCc1ccc(Cn2cnc(Cl)c(I)c2=O)s1
InChIInChI=1S/C11H10ClIN2OS/c1-2-7-3-4-8(17-7)5-15-6-14-10(12)9(13)11(15)16/h3-4,6H,2,5H2,1H3
InChIKeyACKNFZQFSWXDRO-UHFFFAOYSA-N
XLogP3.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.64
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one (CID 114583825) is 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one is CCc1ccc(Cn2cnc(Cl)c(I)c2=O)s1.
What is the InChIKey of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is ACKNFZQFSWXDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClIN2OS/c1-2-7-3-4-8(17-7)5-15-6-14-10(12)9(13)11(15)16/h3-4,6H,2,5H2,1H3.
What are the key properties of 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 380.64 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).