4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide

C13H14BrN3OS — CID 91628987

IUPAC4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCn1ccnc1C1CC1)c1cc(Br)cs1
InChIInChI=1S/C13H14BrN3OS/c14-10-7-11(19-8-10)13(18)16-4-6-17-5-3-15-12(17)9-1-2-9/h3,5,7-9H,1-2,4,6H2,(H,16,18)
InChIKeyKQQWIARSFFXCRD-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.01
Rot. Bonds5

About 4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide

4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide (PubChem CID 91628987) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide
PubChem CID91628987
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCn1ccnc1C1CC1)c1cc(Br)cs1
InChIInChI=1S/C13H14BrN3OS/c14-10-7-11(19-8-10)13(18)16-4-6-17-5-3-15-12(17)9-1-2-9/h3,5,7-9H,1-2,4,6H2,(H,16,18)
InChIKeyKQQWIARSFFXCRD-UHFFFAOYSA-N
XLogP3.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide (CID 91628987) is 4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide is O=C(NCCn1ccnc1C1CC1)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is KQQWIARSFFXCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c14-10-7-11(19-8-10)13(18)16-4-6-17-5-3-15-12(17)9-1-2-9/h3,5,7-9H,1-2,4,6H2,(H,16,18).
What are the key properties of 4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide?
4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 340.25 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-cyclopropylimidazol-1-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 91628987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).