methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate

C10H7Cl2N3O2S — CID 168866713

IUPACmethyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C10H7Cl2N3O2S/c1-17-9(16)5-2-3-18-8(5)14-7-6(11)4-13-10(12)15-7/h2-4H,1H3,(H,13,14,15)
InChIKeyVTTNTRXZFLXKOR-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.38
Rot. Bonds3

About methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate

methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate (PubChem CID 168866713) has the molecular formula C10H7Cl2N3O2S and a molecular weight of 304.16 g/mol. Its IUPAC name is methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
PubChem CID168866713
Molecular FormulaC10H7Cl2N3O2S
Molecular Weight304.16 g/mol
Exact Mass302.96
IUPAC Namemethyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C10H7Cl2N3O2S/c1-17-9(16)5-2-3-18-8(5)14-7-6(11)4-13-10(12)15-7/h2-4H,1H3,(H,13,14,15)
InChIKeyVTTNTRXZFLXKOR-UHFFFAOYSA-N
XLogP3.38
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-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 methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate (CID 168866713) is methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate is COC(=O)c1ccsc1Nc1nc(Cl)ncc1Cl.
What is the InChIKey of methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate?
The InChIKey is VTTNTRXZFLXKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O2S/c1-17-9(16)5-2-3-18-8(5)14-7-6(11)4-13-10(12)15-7/h2-4H,1H3,(H,13,14,15).
What are the key properties of methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate?
methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate has a molecular weight of 304.16 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 168866713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).