N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide

C17H18BrN3O3S — CID 25163761

IUPACN-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccccc2Br)s1
InChIInChI=1S/C17H18BrN3O3S/c1-11-7-8-14(25-11)17(24)19-9-16(23)21(2)10-15(22)20-13-6-4-3-5-12(13)18/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyCZYWGAWUBOXCHW-UHFFFAOYSA-N
MW424.32 g/mol
LogP2.65
Rot. Bonds6

About N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide

N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide (PubChem CID 25163761) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
PubChem CID25163761
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC NameN-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccccc2Br)s1
InChIInChI=1S/C17H18BrN3O3S/c1-11-7-8-14(25-11)17(24)19-9-16(23)21(2)10-15(22)20-13-6-4-3-5-12(13)18/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyCZYWGAWUBOXCHW-UHFFFAOYSA-N
XLogP2.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide (CID 25163761) is N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccccc2Br)s1.
What is the InChIKey of N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The InChIKey is CZYWGAWUBOXCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-11-7-8-14(25-11)17(24)19-9-16(23)21(2)10-15(22)20-13-6-4-3-5-12(13)18/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,22).
What are the key properties of N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide has a molecular weight of 424.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 25163761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).