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

C18H21N3O4S — CID 55899499

IUPAC5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O4S/c1-11-9-14(20-17(23)18(2,3)4)26-15(11)16(22)19-10-12-5-7-13(8-6-12)21(24)25/h5-9H,10H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyAPOBMPKOEUPPJA-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.88
Rot. Bonds5

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

5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide (PubChem CID 55899499) 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-nitrophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
PubChem CID55899499
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O4S/c1-11-9-14(20-17(23)18(2,3)4)26-15(11)16(22)19-10-12-5-7-13(8-6-12)21(24)25/h5-9H,10H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyAPOBMPKOEUPPJA-UHFFFAOYSA-N
XLogP3.88
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.88
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-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 34166719
5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 33218047
N-[(2,5-dimethoxyphenyl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 34866981
5-(2,2-dimethylpropanoylamino)-N-(2-ethyl-2-hydroxybutyl)-3-methylthiophene-2-carboxamide
CID 111485903
N-(2,5-dimethylphenyl)-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33217310
ethyl (2R)-2-[[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]amino]propanoate
CID 94477906
N-[2-(cyclohexen-1-yl)ethyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33229214
N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 86963350
5-(cyclopropanecarbonylamino)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-methylthiophene-2-carboxamide
CID 86989867
[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 86608469
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide (CID 55899499) is 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is APOBMPKOEUPPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11-9-14(20-17(23)18(2,3)4)26-15(11)16(22)19-10-12-5-7-13(8-6-12)21(24)25/h5-9H,10H2,1-4H3,(H,19,22)(H,20,23).
What are the key properties of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide?
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 3.88, 5 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-nitrophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55899499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).