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

C19H20N4O4S — CID 1220896

IUPAC4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C19H20N4O4S/c1-5-22(6-2)19(25)16-12(4)14(10-20)18(28-16)21-17(24)13-8-7-11(3)15(9-13)23(26)27/h7-9H,5-6H2,1-4H3,(H,21,24)
InChIKeyZTGRSYLTGPGJAR-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.88
Rot. Bonds6

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

4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide (PubChem CID 1220896) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide
PubChem CID1220896
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C19H20N4O4S/c1-5-22(6-2)19(25)16-12(4)14(10-20)18(28-16)21-17(24)13-8-7-11(3)15(9-13)23(26)27/h7-9H,5-6H2,1-4H3,(H,21,24)
InChIKeyZTGRSYLTGPGJAR-UHFFFAOYSA-N
XLogP3.88
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.88
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

2-({3-Nitro-4-methylbenzoyl}amino)-5-methyl-4-phenylthiophene-3-carboxamide
CID 1014820
N-[3-Cyano-4-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-4-nitro-benzamide
CID 3141589
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-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide
CID 1130926
4-cyano-N,N,3-trimethyl-5-[(4-methylbenzoyl)amino]-2-thiophenecarboxamide
CID 841069
ethyl 3-cyano-2-(2-nitrobenzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 4671487
6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3709965
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-chloro-5-nitrobenzamide
CID 4366902

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide (CID 1220896) is 4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C.
What is the InChIKey of 4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide?
The InChIKey is ZTGRSYLTGPGJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-5-22(6-2)19(25)16-12(4)14(10-20)18(28-16)21-17(24)13-8-7-11(3)15(9-13)23(26)27/h7-9H,5-6H2,1-4H3,(H,21,24).
What are the key properties of 4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide?
4-cyano-N,N-diethyl-3-methyl-5-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 3.88, 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-[(4-methyl-3-nitrobenzoyl)amino]thiophene-2-carboxamide is sourced from PubChem (CID 1220896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).