4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide

C19H21Br2FN2O2S — CID 45267892

IUPAC4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCC(F)C2)c(Br)c1)c1cc(Br)cs1
InChIInChI=1S/C19H21Br2FN2O2S/c20-14-10-18(27-12-14)19(25)23-5-3-13-1-2-17(16(21)9-13)26-8-7-24-6-4-15(22)11-24/h1-2,9-10,12,15H,3-8,11H2,(H,23,25)
InChIKeyTZCRPXWTKVQQCD-UHFFFAOYSA-N
MW520.26 g/mol
LogP4.67
Rot. Bonds8

About 4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide

4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 45267892) has the molecular formula C19H21Br2FN2O2S and a molecular weight of 520.26 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide
PubChem CID45267892
Molecular FormulaC19H21Br2FN2O2S
Molecular Weight520.26 g/mol
Exact Mass517.97
IUPAC Name4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCC(F)C2)c(Br)c1)c1cc(Br)cs1
InChIInChI=1S/C19H21Br2FN2O2S/c20-14-10-18(27-12-14)19(25)23-5-3-13-1-2-17(16(21)9-13)26-8-7-24-6-4-15(22)11-24/h1-2,9-10,12,15H,3-8,11H2,(H,23,25)
InChIKeyTZCRPXWTKVQQCD-UHFFFAOYSA-N
XLogP4.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.26
LogP ≤ 54.67
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-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide (CID 45267892) is 4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide is O=C(NCCc1ccc(OCCN2CCC(F)C2)c(Br)c1)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is TZCRPXWTKVQQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2FN2O2S/c20-14-10-18(27-12-14)19(25)23-5-3-13-1-2-17(16(21)9-13)26-8-7-24-6-4-15(22)11-24/h1-2,9-10,12,15H,3-8,11H2,(H,23,25).
What are the key properties of 4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
4-bromo-N-[2-[3-bromo-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 520.26 g/mol, XLogP of 4.67, 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-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 45267892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).