N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide

C21H19ClN2O3S — CID 25102339

IUPACN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1sccc1-c1ccccc1
InChIInChI=1S/C21H19ClN2O3S/c1-24(13-19(25)23-17-12-15(22)8-9-18(17)27-2)21(26)20-16(10-11-28-20)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyNTFPKZQNKBXNNZ-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.79
Rot. Bonds6

About N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide

N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide (PubChem CID 25102339) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide
PubChem CID25102339
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1sccc1-c1ccccc1
InChIInChI=1S/C21H19ClN2O3S/c1-24(13-19(25)23-17-12-15(22)8-9-18(17)27-2)21(26)20-16(10-11-28-20)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyNTFPKZQNKBXNNZ-UHFFFAOYSA-N
XLogP4.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide (CID 25102339) is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1sccc1-c1ccccc1.
What is the InChIKey of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide?
The InChIKey is NTFPKZQNKBXNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-24(13-19(25)23-17-12-15(22)8-9-18(17)27-2)21(26)20-16(10-11-28-20)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide?
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide has a molecular weight of 414.91 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide is sourced from PubChem (CID 25102339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).