5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide

C21H20BrN3O3S — CID 55882059

IUPAC5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)cn2)cc1C
InChIInChI=1S/C21H20BrN3O3S/c1-13-4-6-16(10-14(13)2)28-20-9-5-15(11-23-20)24-19(26)12-25(3)21(27)17-7-8-18(22)29-17/h4-11H,12H2,1-3H3,(H,24,26)
InChIKeyOEOSKDVAKCTTPW-UHFFFAOYSA-N
MW474.38 g/mol
LogP5.03
Rot. Bonds6

About 5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide

5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide (PubChem CID 55882059) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is 5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
PubChem CID55882059
Molecular FormulaC21H20BrN3O3S
Molecular Weight474.38 g/mol
Exact Mass473.04
IUPAC Name5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)cn2)cc1C
InChIInChI=1S/C21H20BrN3O3S/c1-13-4-6-16(10-14(13)2)28-20-9-5-15(11-23-20)24-19(26)12-25(3)21(27)17-7-8-18(22)29-17/h4-11H,12H2,1-3H3,(H,24,26)
InChIKeyOEOSKDVAKCTTPW-UHFFFAOYSA-N
XLogP5.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide (CID 55882059) is 5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide is Cc1ccc(Oc2ccc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)cn2)cc1C.
What is the InChIKey of 5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The InChIKey is OEOSKDVAKCTTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c1-13-4-6-16(10-14(13)2)28-20-9-5-15(11-23-20)24-19(26)12-25(3)21(27)17-7-8-18(22)29-17/h4-11H,12H2,1-3H3,(H,24,26).
What are the key properties of 5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide has a molecular weight of 474.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 55882059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).