4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide

C18H18N4O4S — CID 1130926

IUPAC4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C18H18N4O4S/c1-4-21(5-2)18(24)15-11(3)14(10-19)17(27-15)20-16(23)12-7-6-8-13(9-12)22(25)26/h6-9H,4-5H2,1-3H3,(H,20,23)
InChIKeyTXULQXRZUDMCAT-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.57
Rot. Bonds6

About 4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide

4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide (PubChem CID 1130926) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide
PubChem CID1130926
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C18H18N4O4S/c1-4-21(5-2)18(24)15-11(3)14(10-19)17(27-15)20-16(23)12-7-6-8-13(9-12)22(25)26/h6-9H,4-5H2,1-3H3,(H,20,23)
InChIKeyTXULQXRZUDMCAT-UHFFFAOYSA-N
XLogP3.57
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[3-Cyano-4-methyl-5-(pyrrolidine-1-carbonyl)-thiophen-2-yl]-benzamide
CID 829077
4-cyano-N,N-diethyl-5-({3-nitro-4-methylbenzoyl}amino)-3-methyl-2-thiophenecarboxamide
CID 1220896
N-[3-Cyano-4-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-4-nitro-benzamide
CID 3141589
N-m-acetylphenyl-(E)-3-(5-nitro-2-thienyl)acrylamide
CID 6048888
N-(3-cyanothiophen-2-yl)-3-nitrobenzamide
CID 1245029
4,5-Dimethyl-2-[(3-nitrobenzoyl)amino]-3-thiophenecarboxamide
CID 803344
4-cyano-5-({3-nitrobenzoyl}amino)-N,N,3-trimethylthiophene-2-carboxamide
CID 1009195
4-cyano-5-[(3,5-dinitrobenzoyl)amino]-N,N,3-trimethylthiophene-2-carboxamide
CID 1758013
4-Ethyl-2-({2-nitrobenzoyl}amino)-5-methyl-3-thiophenecarboxamide
CID 868760
4-Cyano-3-methyl-5-phenylacetylamino-thiophene-2-carboxylic acid diethylamide
CID 1130825
5-Ethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 71718555
4-cyano-N,N,3-trimethyl-5-[(4-methylbenzoyl)amino]-2-thiophenecarboxamide
CID 841069

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide (CID 1130926) is 4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C.
What is the InChIKey of 4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide?
The InChIKey is TXULQXRZUDMCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-4-21(5-2)18(24)15-11(3)14(10-19)17(27-15)20-16(23)12-7-6-8-13(9-12)22(25)26/h6-9H,4-5H2,1-3H3,(H,20,23).
What are the key properties of 4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide?
4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide is sourced from PubChem (CID 1130926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).