N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide

C21H17Cl2N3O3S — CID 55455727

IUPACN-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1NC(=O)c1ccsc1
InChIInChI=1S/C21H17Cl2N3O3S/c1-26(11-18(27)25-19-15(22)6-4-7-16(19)23)21(29)14-5-2-3-8-17(14)24-20(28)13-9-10-30-12-13/h2-10,12H,11H2,1H3,(H,24,28)(H,25,27)
InChIKeyRCSDJOIXJMXIML-UHFFFAOYSA-N
MW462.36 g/mol
LogP5.02
Rot. Bonds6

About N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide

N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide (PubChem CID 55455727) has the molecular formula C21H17Cl2N3O3S and a molecular weight of 462.36 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide
PubChem CID55455727
Molecular FormulaC21H17Cl2N3O3S
Molecular Weight462.36 g/mol
Exact Mass461.04
IUPAC NameN-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1NC(=O)c1ccsc1
InChIInChI=1S/C21H17Cl2N3O3S/c1-26(11-18(27)25-19-15(22)6-4-7-16(19)23)21(29)14-5-2-3-8-17(14)24-20(28)13-9-10-30-12-13/h2-10,12H,11H2,1H3,(H,24,28)(H,25,27)
InChIKeyRCSDJOIXJMXIML-UHFFFAOYSA-N
XLogP5.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3-amino-2,2-dimethylpropyl)-methylcarbamoyl]phenyl]thiophene-3-carboxamide;hydrochloride
CID 119654505
3-benzamido-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethylbenzamide
CID 55630794
N-[2-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 33289468
N-[2-chloro-5-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27807443
N-[2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamoyl]phenyl]thiophene-3-carboxamide
CID 55455739
N-(2,6-dichlorophenyl)-2-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]acetamide
CID 9054891
2-[[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N-phenylbenzamide
CID 27253562
4-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 27807513
N-[2-(2-chloroanilino)-2-oxoethyl]-5-iodo-N-methylthiophene-3-carboxamide
CID 78949699
N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55535124
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(dimethylamino)-N-methylbenzamide
CID 9431771
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 40605983

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide (CID 55455727) is N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1NC(=O)c1ccsc1.
What is the InChIKey of N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide?
The InChIKey is RCSDJOIXJMXIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3S/c1-26(11-18(27)25-19-15(22)6-4-7-16(19)23)21(29)14-5-2-3-8-17(14)24-20(28)13-9-10-30-12-13/h2-10,12H,11H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide?
N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide has a molecular weight of 462.36 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 55455727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).