4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide

C13H14Br2N2O2S — CID 4869831

IUPAC4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide
SMILESCN(C)C(CNC(=O)c1cc(Br)c(Br)s1)c1ccco1
InChIInChI=1S/C13H14Br2N2O2S/c1-17(2)9(10-4-3-5-19-10)7-16-13(18)11-6-8(14)12(15)20-11/h3-6,9H,7H2,1-2H3,(H,16,18)
InChIKeyRMDOTGPZIHXBJS-UHFFFAOYSA-N
MW422.14 g/mol
LogP3.90
Rot. Bonds5

About 4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide

4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide (PubChem CID 4869831) has the molecular formula C13H14Br2N2O2S and a molecular weight of 422.14 g/mol. Its IUPAC name is 4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide
PubChem CID4869831
Molecular FormulaC13H14Br2N2O2S
Molecular Weight422.14 g/mol
Exact Mass419.91
IUPAC Name4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide
SMILESCN(C)C(CNC(=O)c1cc(Br)c(Br)s1)c1ccco1
InChIInChI=1S/C13H14Br2N2O2S/c1-17(2)9(10-4-3-5-19-10)7-16-13(18)11-6-8(14)12(15)20-11/h3-6,9H,7H2,1-2H3,(H,16,18)
InChIKeyRMDOTGPZIHXBJS-UHFFFAOYSA-N
XLogP3.90
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.14
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide (CID 4869831) is 4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide is CN(C)C(CNC(=O)c1cc(Br)c(Br)s1)c1ccco1.
What is the InChIKey of 4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is RMDOTGPZIHXBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O2S/c1-17(2)9(10-4-3-5-19-10)7-16-13(18)11-6-8(14)12(15)20-11/h3-6,9H,7H2,1-2H3,(H,16,18).
What are the key properties of 4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide?
4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 422.14 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 4869831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).