methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate

C10H7ClN2O2S — CID 150682087

IUPACmethyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(Cl)ncn2)s1
InChIInChI=1S/C10H7ClN2O2S/c1-15-10(14)8-3-2-7(16-8)6-4-9(11)13-5-12-6/h2-5H,1H3
InChIKeyJIBYODHIYMTGNJ-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.65
Rot. Bonds2

About methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate

methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate (PubChem CID 150682087) has the molecular formula C10H7ClN2O2S and a molecular weight of 254.70 g/mol. Its IUPAC name is methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate
PubChem CID150682087
Molecular FormulaC10H7ClN2O2S
Molecular Weight254.70 g/mol
Exact Mass253.99
IUPAC Namemethyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(Cl)ncn2)s1
InChIInChI=1S/C10H7ClN2O2S/c1-15-10(14)8-3-2-7(16-8)6-4-9(11)13-5-12-6/h2-5H,1H3
InChIKeyJIBYODHIYMTGNJ-UHFFFAOYSA-N
XLogP2.65
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate (CID 150682087) is methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate is COC(=O)c1ccc(-c2cc(Cl)ncn2)s1.
What is the InChIKey of methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate?
The InChIKey is JIBYODHIYMTGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S/c1-15-10(14)8-3-2-7(16-8)6-4-9(11)13-5-12-6/h2-5H,1H3.
What are the key properties of methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate?
methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate has a molecular weight of 254.70 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-chloropyrimidin-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 150682087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).