4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide

C19H22Br2N2O2S — CID 44549085

IUPAC4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)cs1
InChIInChI=1S/C19H22Br2N2O2S/c20-15-12-18(26-13-15)19(24)22-6-5-14-3-4-17(16(21)11-14)25-10-9-23-7-1-2-8-23/h3-4,11-13H,1-2,5-10H2,(H,22,24)
InChIKeyYGENVMKFLVUACP-UHFFFAOYSA-N
MW502.27 g/mol
LogP4.72
Rot. Bonds8

About 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide

4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 44549085) has the molecular formula C19H22Br2N2O2S and a molecular weight of 502.27 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide
PubChem CID44549085
Molecular FormulaC19H22Br2N2O2S
Molecular Weight502.27 g/mol
Exact Mass499.98
IUPAC Name4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)cs1
InChIInChI=1S/C19H22Br2N2O2S/c20-15-12-18(26-13-15)19(24)22-6-5-14-3-4-17(16(21)11-14)25-10-9-23-7-1-2-8-23/h3-4,11-13H,1-2,5-10H2,(H,22,24)
InChIKeyYGENVMKFLVUACP-UHFFFAOYSA-N
XLogP4.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.27
LogP ≤ 54.72
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-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide (CID 44549085) is 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide is O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is YGENVMKFLVUACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Br2N2O2S/c20-15-12-18(26-13-15)19(24)22-6-5-14-3-4-17(16(21)11-14)25-10-9-23-7-1-2-8-23/h3-4,11-13H,1-2,5-10H2,(H,22,24).
What are the key properties of 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide?
4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 502.27 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 44549085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).