N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C16H17N3O4S — CID 86925253

IUPACN-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCCc1ccc(NC(=O)C(C)NC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4S/c1-3-11-6-7-12(9-13(11)19(22)23)18-15(20)10(2)17-16(21)14-5-4-8-24-14/h4-10H,3H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyHGVFFTLORHHDPL-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.98
Rot. Bonds6

About N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 86925253) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID86925253
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCCc1ccc(NC(=O)C(C)NC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4S/c1-3-11-6-7-12(9-13(11)19(22)23)18-15(20)10(2)17-16(21)14-5-4-8-24-14/h4-10H,3H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyHGVFFTLORHHDPL-UHFFFAOYSA-N
XLogP2.98
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.98
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

N-[1-(3-ethylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51299044
N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46756495
N-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 50875750
N-(1-anilino-1-oxopropan-2-yl)thiophene-2-carboxamide
CID 42929942
2-amino-N-(4-ethyl-3-nitrophenyl)butanamide
CID 43713228
N-(3,4-dinitrophenyl)thiophene-2-carboxamide
CID 86673965
N-[1-(3-fluoroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46756514
N-(4-ethyl-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196522
2-acetamido-N-(4-ethyl-3-nitrophenyl)-3-methylbutanamide
CID 86925247
(2R)-2-amino-N-(4-ethyl-3-nitrophenyl)-3,3-dimethylbutanamide
CID 103928945
N-[(2R)-1-(1,3-benzothiazol-5-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94797229
N-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51298996

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 86925253) is N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide is CCc1ccc(NC(=O)C(C)NC(=O)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is HGVFFTLORHHDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-3-11-6-7-12(9-13(11)19(22)23)18-15(20)10(2)17-16(21)14-5-4-8-24-14/h4-10H,3H2,1-2H3,(H,17,21)(H,18,20).
What are the key properties of N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethyl-3-nitroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 86925253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).