2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine

C14H10ClIN2OS — CID 66314227

IUPAC2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(-c2csc3ccccc23)nc(Cl)c1I
InChIInChI=1S/C14H10ClIN2OS/c1-19-6-10-12(16)13(15)18-14(17-10)9-7-20-11-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3
InChIKeyRWEDEUPWYAMVQG-UHFFFAOYSA-N
MW416.67 g/mol
LogP4.76
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine

2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine (PubChem CID 66314227) has the molecular formula C14H10ClIN2OS and a molecular weight of 416.67 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
PubChem CID66314227
Molecular FormulaC14H10ClIN2OS
Molecular Weight416.67 g/mol
Exact Mass415.92
IUPAC Name2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(-c2csc3ccccc23)nc(Cl)c1I
InChIInChI=1S/C14H10ClIN2OS/c1-19-6-10-12(16)13(15)18-14(17-10)9-7-20-11-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3
InChIKeyRWEDEUPWYAMVQG-UHFFFAOYSA-N
XLogP4.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.67
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66295466
4-chloro-5-iodo-6-(methoxymethyl)-2-thiophen-2-ylpyrimidine
CID 66294484
2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine
CID 80550933
2-[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-4-methyl-1,3-thiazole
CID 104770985
4-chloro-6-ethyl-5-iodo-2-[2-(methoxymethyl)phenyl]pyrimidine
CID 66313429
3-[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]phenol
CID 66314034
4-chloro-2-(5-fluoro-2-pyridinyl)-5-iodo-6-(methoxymethyl)pyrimidine
CID 79722788
4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine
CID 66314228
4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-(methoxymethyl)pyrimidine
CID 66294483
5-bromo-4-chloro-6-(methoxymethyl)-2-naphthalen-1-ylpyrimidine
CID 66294471
2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 62698471
5-chloro-2-[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-1,3-thiazole
CID 107124705

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine (CID 66314227) is 2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine is COCc1nc(-c2csc3ccccc23)nc(Cl)c1I.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine?
The InChIKey is RWEDEUPWYAMVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClIN2OS/c1-19-6-10-12(16)13(15)18-14(17-10)9-7-20-11-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine?
2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine has a molecular weight of 416.67 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 66314227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).