N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide

C19H23BrN2O2S — CID 38044163

IUPACN-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C19H23BrN2O2S/c1-12-10-15(21-18(24)19(2,3)4)25-16(12)17(23)22(5)11-13-8-6-7-9-14(13)20/h6-10H,11H2,1-5H3,(H,21,24)
InChIKeyRQHZZUDXRCCRNU-UHFFFAOYSA-N
MW423.38 g/mol
LogP5.08
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide

N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide (PubChem CID 38044163) has the molecular formula C19H23BrN2O2S and a molecular weight of 423.38 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
PubChem CID38044163
Molecular FormulaC19H23BrN2O2S
Molecular Weight423.38 g/mol
Exact Mass422.07
IUPAC NameN-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C19H23BrN2O2S/c1-12-10-15(21-18(24)19(2,3)4)25-16(12)17(23)22(5)11-13-8-6-7-9-14(13)20/h6-10H,11H2,1-5H3,(H,21,24)
InChIKeyRQHZZUDXRCCRNU-UHFFFAOYSA-N
XLogP5.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[(2-bromophenyl)methyl-methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 38044186
N-[(2-bromophenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 60630938
N-[2-(4-chloroanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
CID 18282513
4,5-dibromo-N-[(2-bromophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 78906851
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide
CID 60566245
3-bromo-N-[(2-bromophenyl)methyl]-N,4-dimethylbenzamide
CID 81472236
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111276201
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111276200
N-[(2-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80616942
4-amino-N-[(2-bromophenyl)methyl]-N-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116663151
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 34166719
N-[(2-bromophenyl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 78945937

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide (CID 38044163) is N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide?
The InChIKey is RQHZZUDXRCCRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2S/c1-12-10-15(21-18(24)19(2,3)4)25-16(12)17(23)22(5)11-13-8-6-7-9-14(13)20/h6-10H,11H2,1-5H3,(H,21,24).
What are the key properties of N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide?
N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide has a molecular weight of 423.38 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 38044163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).