5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide

C18H21N3O4S — CID 33218047

IUPAC5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-10-6-7-12(9-13(10)21(24)25)19-16(22)15-11(2)8-14(26-15)20-17(23)18(3,4)5/h6-9H,1-5H3,(H,19,22)(H,20,23)
InChIKeyRFBWCWQJQKAIGA-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.51
Rot. Bonds4

About 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide

5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide (PubChem CID 33218047) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide
PubChem CID33218047
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-10-6-7-12(9-13(10)21(24)25)19-16(22)15-11(2)8-14(26-15)20-17(23)18(3,4)5/h6-9H,1-5H3,(H,19,22)(H,20,23)
InChIKeyRFBWCWQJQKAIGA-UHFFFAOYSA-N
XLogP4.51
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-sulfamoylphenyl)thiophene-2-carboxamide
CID 46678103
5-(2,2-dimethylpropanoylamino)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylthiophene-2-carboxamide
CID 24677265
N-(2,5-dimethylphenyl)-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33217310
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
CID 55899499
N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 86963350
5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid
CID 43414575
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33258524
N-[6-(diethylamino)-3-pyridinyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 55784186
3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 1124678
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24647270
2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
CID 62822499

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide?
The IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide (CID 33218047) is 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)cc1[N+](=O)[O-].
What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide?
The InChIKey is RFBWCWQJQKAIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-10-6-7-12(9-13(10)21(24)25)19-16(22)15-11(2)8-14(26-15)20-17(23)18(3,4)5/h6-9H,1-5H3,(H,19,22)(H,20,23).
What are the key properties of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide?
5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 33218047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).