2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide

C14H9BrClN3OS — CID 86625383

IUPAC2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide
SMILESCNC(=O)c1cccc2sc(-c3nc(Cl)ncc3Br)cc12
InChIInChI=1S/C14H9BrClN3OS/c1-17-13(20)7-3-2-4-10-8(7)5-11(21-10)12-9(15)6-18-14(16)19-12/h2-6H,1H3,(H,17,20)
InChIKeyWXMOCNDNEIHEDR-UHFFFAOYSA-N
MW382.67 g/mol
LogP4.13
Rot. Bonds2

About 2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide

2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide (PubChem CID 86625383) has the molecular formula C14H9BrClN3OS and a molecular weight of 382.67 g/mol. Its IUPAC name is 2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide
PubChem CID86625383
Molecular FormulaC14H9BrClN3OS
Molecular Weight382.67 g/mol
Exact Mass380.93
IUPAC Name2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide
SMILESCNC(=O)c1cccc2sc(-c3nc(Cl)ncc3Br)cc12
InChIInChI=1S/C14H9BrClN3OS/c1-17-13(20)7-3-2-4-10-8(7)5-11(21-10)12-9(15)6-18-14(16)19-12/h2-6H,1H3,(H,17,20)
InChIKeyWXMOCNDNEIHEDR-UHFFFAOYSA-N
XLogP4.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.67
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide?
The IUPAC name of 2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide (CID 86625383) is 2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide?
The canonical SMILES for 2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide is CNC(=O)c1cccc2sc(-c3nc(Cl)ncc3Br)cc12.
What is the InChIKey of 2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide?
The InChIKey is WXMOCNDNEIHEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3OS/c1-17-13(20)7-3-2-4-10-8(7)5-11(21-10)12-9(15)6-18-14(16)19-12/h2-6H,1H3,(H,17,20).
What are the key properties of 2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide?
2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide has a molecular weight of 382.67 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chloropyrimidin-4-yl)-N-methyl-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 86625383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).