[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate

C18H16N2O4S — CID 1491140

IUPAC[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
SMILESCOC(OC)c1ccnc(-c2ccc(OC(=O)c3cccs3)cc2)n1
InChIInChI=1S/C18H16N2O4S/c1-22-18(23-2)14-9-10-19-16(20-14)12-5-7-13(8-6-12)24-17(21)15-4-3-11-25-15/h3-11,18H,1-2H3
InChIKeySOPXNWYSUBFUJG-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.72
Rot. Bonds6

About [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate

[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate (PubChem CID 1491140) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
PubChem CID1491140
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
SMILESCOC(OC)c1ccnc(-c2ccc(OC(=O)c3cccs3)cc2)n1
InChIInChI=1S/C18H16N2O4S/c1-22-18(23-2)14-9-10-19-16(20-14)12-5-7-13(8-6-12)24-17(21)15-4-3-11-25-15/h3-11,18H,1-2H3
InChIKeySOPXNWYSUBFUJG-UHFFFAOYSA-N
XLogP3.72
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate (CID 1491140) is [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate is COC(OC)c1ccnc(-c2ccc(OC(=O)c3cccs3)cc2)n1.
What is the InChIKey of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?
The InChIKey is SOPXNWYSUBFUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-22-18(23-2)14-9-10-19-16(20-14)12-5-7-13(8-6-12)24-17(21)15-4-3-11-25-15/h3-11,18H,1-2H3.
What are the key properties of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?
[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1491140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).