2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide

C16H18BrN5O3S — CID 56549482

IUPAC2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide
SMILESCN(CCC(=O)Nc1sccc1C(N)=O)CC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H18BrN5O3S/c1-22(9-14(24)20-12-3-2-10(17)8-19-12)6-4-13(23)21-16-11(15(18)25)5-7-26-16/h2-3,5,7-8H,4,6,9H2,1H3,(H2,18,25)(H,21,23)(H,19,20,24)
InChIKeySFLJXJOWCUUMLC-UHFFFAOYSA-N
MW440.32 g/mol
LogP1.90
Rot. Bonds8

About 2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide

2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide (PubChem CID 56549482) has the molecular formula C16H18BrN5O3S and a molecular weight of 440.32 g/mol. Its IUPAC name is 2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide
PubChem CID56549482
Molecular FormulaC16H18BrN5O3S
Molecular Weight440.32 g/mol
Exact Mass439.03
IUPAC Name2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide
SMILESCN(CCC(=O)Nc1sccc1C(N)=O)CC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H18BrN5O3S/c1-22(9-14(24)20-12-3-2-10(17)8-19-12)6-4-13(23)21-16-11(15(18)25)5-7-26-16/h2-3,5,7-8H,4,6,9H2,1H3,(H2,18,25)(H,21,23)(H,19,20,24)
InChIKeySFLJXJOWCUUMLC-UHFFFAOYSA-N
XLogP1.90
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide with MolForge

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Related Compounds

N-(5-bromo-2-pyridinyl)-2-[methyl(3-methylbutyl)amino]acetamide
CID 47287887
ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011447
2-[[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]thiophene-3-carboxamide
CID 9299662
N-(5-bromo-2-pyridinyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 51285623
2-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-N-(5-bromo-2-pyridinyl)acetamide
CID 120903166
2-amino-N-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-N,2-dimethylpropanamide
CID 119874977
methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62011505
2-(4-chlorobutanoylamino)thiophene-3-carboxamide
CID 63309353
2-[[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]acetyl]amino]thiophene-3-carboxamide
CID 9028907
2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]thiophene-3-carboxamide
CID 8586967
N-(5-bromo-2-pyridinyl)-2-[methyl(pyrimidin-2-yl)amino]acetamide
CID 84591088
2-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63646484

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide?
The IUPAC name of 2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide (CID 56549482) is 2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide?
The canonical SMILES for 2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide is CN(CCC(=O)Nc1sccc1C(N)=O)CC(=O)Nc1ccc(Br)cn1.
What is the InChIKey of 2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide?
The InChIKey is SFLJXJOWCUUMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3S/c1-22(9-14(24)20-12-3-2-10(17)8-19-12)6-4-13(23)21-16-11(15(18)25)5-7-26-16/h2-3,5,7-8H,4,6,9H2,1H3,(H2,18,25)(H,21,23)(H,19,20,24).
What are the key properties of 2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide?
2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide has a molecular weight of 440.32 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 56549482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).