3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide

C13H9BrN4OS — CID 107590357

IUPAC3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)Nc2cncnc2)sc2cccc(Br)c12
InChIInChI=1S/C13H9BrN4OS/c14-8-2-1-3-9-10(8)11(15)12(20-9)13(19)18-7-4-16-6-17-5-7/h1-6H,15H2,(H,18,19)
InChIKeyFLRJRPKGWJOVCC-UHFFFAOYSA-N
MW349.21 g/mol
LogP3.29
Rot. Bonds2

About 3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide (PubChem CID 107590357) has the molecular formula C13H9BrN4OS and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide
PubChem CID107590357
Molecular FormulaC13H9BrN4OS
Molecular Weight349.21 g/mol
Exact Mass347.97
IUPAC Name3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)Nc2cncnc2)sc2cccc(Br)c12
InChIInChI=1S/C13H9BrN4OS/c14-8-2-1-3-9-10(8)11(15)12(20-9)13(19)18-7-4-16-6-17-5-7/h1-6H,15H2,(H,18,19)
InChIKeyFLRJRPKGWJOVCC-UHFFFAOYSA-N
XLogP3.29
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-pyrimidin-5-ylthieno[3,2-b]pyridine-2-carboxamide
CID 107590363
3-amino-4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 114889047
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889183
3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
CID 114889180
3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889220
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-1-benzothiophene-2-carboxamide
CID 114889212
3-amino-4-bromo-N-(1-thiophen-2-ylethyl)-1-benzothiophene-2-carboxamide
CID 114888970
3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide
CID 114889298
3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106410244
3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114889327
3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
CID 114889320

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide (CID 107590357) is 3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide is Nc1c(C(=O)Nc2cncnc2)sc2cccc(Br)c12.
What is the InChIKey of 3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide?
The InChIKey is FLRJRPKGWJOVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4OS/c14-8-2-1-3-9-10(8)11(15)12(20-9)13(19)18-7-4-16-6-17-5-7/h1-6H,15H2,(H,18,19).
What are the key properties of 3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide has a molecular weight of 349.21 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107590357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).