3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide

C19H14Br2N4OS — CID 167838423

IUPAC3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc2ccccc2n1CCc1ccccn1)c1scc(Br)c1Br
InChIInChI=1S/C19H14Br2N4OS/c20-13-11-27-17(16(13)21)18(26)24-19-23-14-6-1-2-7-15(14)25(19)10-8-12-5-3-4-9-22-12/h1-7,9,11H,8,10H2,(H,23,24,26)
InChIKeySGBUBPCOGWHTHV-UHFFFAOYSA-N
MW506.22 g/mol
LogP5.51
Rot. Bonds5

About 3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide

3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 167838423) has the molecular formula C19H14Br2N4OS and a molecular weight of 506.22 g/mol. Its IUPAC name is 3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID167838423
Molecular FormulaC19H14Br2N4OS
Molecular Weight506.22 g/mol
Exact Mass503.93
IUPAC Name3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc2ccccc2n1CCc1ccccn1)c1scc(Br)c1Br
InChIInChI=1S/C19H14Br2N4OS/c20-13-11-27-17(16(13)21)18(26)24-19-23-14-6-1-2-7-15(14)25(19)10-8-12-5-3-4-9-22-12/h1-7,9,11H,8,10H2,(H,23,24,26)
InChIKeySGBUBPCOGWHTHV-UHFFFAOYSA-N
XLogP5.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.22
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 167838423) is 3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide is O=C(Nc1nc2ccccc2n1CCc1ccccn1)c1scc(Br)c1Br.
What is the InChIKey of 3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is SGBUBPCOGWHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2N4OS/c20-13-11-27-17(16(13)21)18(26)24-19-23-14-6-1-2-7-15(14)25(19)10-8-12-5-3-4-9-22-12/h1-7,9,11H,8,10H2,(H,23,24,26).
What are the key properties of 3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 506.22 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 167838423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).