2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide

C22H21BrN2O3S — CID 1000348

IUPAC2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)s1
InChIInChI=1S/C22H21BrN2O3S/c1-13(2)19-11-18(20(24)26)22(29-19)25-21(27)15-5-3-4-14(10-15)12-28-17-8-6-16(23)7-9-17/h3-11,13H,12H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyOEZPFZQIEJQJLI-UHFFFAOYSA-N
MW473.39 g/mol
LogP5.56
Rot. Bonds7

About 2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide

2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide (PubChem CID 1000348) has the molecular formula C22H21BrN2O3S and a molecular weight of 473.39 g/mol. Its IUPAC name is 2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide
PubChem CID1000348
Molecular FormulaC22H21BrN2O3S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC Name2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)s1
InChIInChI=1S/C22H21BrN2O3S/c1-13(2)19-11-18(20(24)26)22(29-19)25-21(27)15-5-3-4-14(10-15)12-28-17-8-6-16(23)7-9-17/h3-11,13H,12H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyOEZPFZQIEJQJLI-UHFFFAOYSA-N
XLogP5.56
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of 2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide (CID 1000348) is 2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for 2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide is CC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)s1.
What is the InChIKey of 2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide?
The InChIKey is OEZPFZQIEJQJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3S/c1-13(2)19-11-18(20(24)26)22(29-19)25-21(27)15-5-3-4-14(10-15)12-28-17-8-6-16(23)7-9-17/h3-11,13H,12H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of 2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide?
2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide has a molecular weight of 473.39 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 1000348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).