4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide

C16H19N3O3S — CID 9308941

IUPAC4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide
SMILESCCc1cc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)sc1C
InChIInChI=1S/C16H19N3O3S/c1-3-12-10-15(23-11(12)2)16(20)18-9-8-17-13-4-6-14(7-5-13)19(21)22/h4-7,10,17H,3,8-9H2,1-2H3,(H,18,20)
InChIKeyDFLFBIKIDDXFPB-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.37
Rot. Bonds7

About 4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide

4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide (PubChem CID 9308941) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide
PubChem CID9308941
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide
SMILESCCc1cc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)sc1C
InChIInChI=1S/C16H19N3O3S/c1-3-12-10-15(23-11(12)2)16(20)18-9-8-17-13-4-6-14(7-5-13)19(21)22/h4-7,10,17H,3,8-9H2,1-2H3,(H,18,20)
InChIKeyDFLFBIKIDDXFPB-UHFFFAOYSA-N
XLogP3.37
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5-methyl-N-[2-(2-nitroanilino)ethyl]thiophene-2-carboxamide
CID 9278788
4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 31617365
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
4-ethyl-5-methyl-N-propylthiophene-2-carboxamide
CID 60637688
2-(2-methylphenyl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308940
1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide
CID 19578449
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 80733625
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
N-[3-(4-nitroanilino)propyl]thiophene-2-carboxamide
CID 3110729
2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664
4-ethoxy-3-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308893
5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
CID 26445857

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide (CID 9308941) is 4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide is CCc1cc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)sc1C.
What is the InChIKey of 4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide?
The InChIKey is DFLFBIKIDDXFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-12-10-15(23-11(12)2)16(20)18-9-8-17-13-4-6-14(7-5-13)19(21)22/h4-7,10,17H,3,8-9H2,1-2H3,(H,18,20).
What are the key properties of 4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide?
4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 9308941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).