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

C20H24Br2N2O2S — CID 44548944

IUPAC4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide
SMILESC[C@@H]1CCCN1CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIInChI=1S/C20H24Br2N2O2S/c1-14-3-2-8-24(14)9-10-26-18-5-4-15(11-17(18)22)6-7-23-20(25)19-12-16(21)13-27-19/h4-5,11-14H,2-3,6-10H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyVLJYRARAGISBAK-CQSZACIVSA-N
MW516.30 g/mol
LogP5.11
Rot. Bonds8

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

4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 44548944) has the molecular formula C20H24Br2N2O2S and a molecular weight of 516.30 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide
PubChem CID44548944
Molecular FormulaC20H24Br2N2O2S
Molecular Weight516.30 g/mol
Exact Mass513.99
IUPAC Name4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide
SMILESC[C@@H]1CCCN1CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIInChI=1S/C20H24Br2N2O2S/c1-14-3-2-8-24(14)9-10-26-18-5-4-15(11-17(18)22)6-7-23-20(25)19-12-16(21)13-27-19/h4-5,11-14H,2-3,6-10H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyVLJYRARAGISBAK-CQSZACIVSA-N
XLogP5.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.30
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane
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CID 44546761
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CID 43224374
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
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2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid
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N-(2-methoxyethyl)-2-methyl-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide (CID 44548944) is 4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide is C[C@@H]1CCCN1CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br.
What is the InChIKey of 4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is VLJYRARAGISBAK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24Br2N2O2S/c1-14-3-2-8-24(14)9-10-26-18-5-4-15(11-17(18)22)6-7-23-20(25)19-12-16(21)13-27-19/h4-5,11-14H,2-3,6-10H2,1H3,(H,23,25)/t14-/m1/s1.
What are the key properties of 4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 516.30 g/mol, XLogP of 5.11, 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-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 44548944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).