methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate

C18H13N3O2S — CID 135058513

IUPACmethyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc3ccccc3s2)n1-c1ncccn1
InChIInChI=1S/C18H13N3O2S/c1-23-17(22)14-8-7-13(21(14)18-19-9-4-10-20-18)16-11-12-5-2-3-6-15(12)24-16/h2-11H,1H3
InChIKeyTXQKLXKUUFDEMA-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.94
Rot. Bonds3

About methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate

methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate (PubChem CID 135058513) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate
PubChem CID135058513
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Namemethyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc3ccccc3s2)n1-c1ncccn1
InChIInChI=1S/C18H13N3O2S/c1-23-17(22)14-8-7-13(21(14)18-19-9-4-10-20-18)16-11-12-5-2-3-6-15(12)24-16/h2-11H,1H3
InChIKeyTXQKLXKUUFDEMA-UHFFFAOYSA-N
XLogP3.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-((2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoate
CID 24878618
US20230348450, Example 3
CID 162757364
ethyl 4-((7-(thiophen-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)benzoate
CID 155280551
US20230348450, Example 79
CID 162757343
Methyl 9-(thiophen-2-ylmethyl)pyrido[2,3-b]indole-3-carboxylate
CID 127026316
Methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate
CID 127026616
Methyl 4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]benzoate
CID 168276025
Ethyl 7-(4-fluorobenzoyl)-3-(2-thienyl)pyrrolo(1,2-C)pyrimidine-5-carboxylate
CID 4334723
Ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate
CID 135025356
Ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate
CID 135025593
Ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate
CID 15979482
Methyl 1-[(2,4-difluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 68441519

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate (CID 135058513) is methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate is COC(=O)c1ccc(-c2cc3ccccc3s2)n1-c1ncccn1.
What is the InChIKey of methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate?
The InChIKey is TXQKLXKUUFDEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-23-17(22)14-8-7-13(21(14)18-19-9-4-10-20-18)16-11-12-5-2-3-6-15(12)24-16/h2-11H,1H3.
What are the key properties of methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate?
methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzothiophen-2-yl)-1-pyrimidin-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 135058513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).