methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate

C15H11ClN2O2S — CID 86625346

IUPACmethyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2cc(-c3nc(Cl)ncc3C)sc2c1
InChIInChI=1S/C15H11ClN2O2S/c1-8-7-17-15(16)18-13(8)12-5-9-3-4-10(14(19)20-2)6-11(9)21-12/h3-7H,1-2H3
InChIKeyKFKSAAAAZWCNTF-UHFFFAOYSA-N
MW318.79 g/mol
LogP4.11
Rot. Bonds2

About methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate

methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate (PubChem CID 86625346) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate
PubChem CID86625346
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Namemethyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2cc(-c3nc(Cl)ncc3C)sc2c1
InChIInChI=1S/C15H11ClN2O2S/c1-8-7-17-15(16)18-13(8)12-5-9-3-4-10(14(19)20-2)6-11(9)21-12/h3-7H,1-2H3
InChIKeyKFKSAAAAZWCNTF-UHFFFAOYSA-N
XLogP4.11
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate (CID 86625346) is methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2cc(-c3nc(Cl)ncc3C)sc2c1.
What is the InChIKey of methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate?
The InChIKey is KFKSAAAAZWCNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c1-8-7-17-15(16)18-13(8)12-5-9-3-4-10(14(19)20-2)6-11(9)21-12/h3-7H,1-2H3.
What are the key properties of methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate?
methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate has a molecular weight of 318.79 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 86625346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).