N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide

C16H17N3O4S — CID 86796437

IUPACN-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide
SMILESCC(C)(NC(=O)CNC(=O)c1ccsc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4S/c1-16(2,12-3-5-13(6-4-12)19(22)23)18-14(20)9-17-15(21)11-7-8-24-10-11/h3-8,10H,9H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyOCCYIAKMBLFXDQ-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.44
Rot. Bonds6

About N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide

N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide (PubChem CID 86796437) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide
PubChem CID86796437
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide
SMILESCC(C)(NC(=O)CNC(=O)c1ccsc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4S/c1-16(2,12-3-5-13(6-4-12)19(22)23)18-14(20)9-17-15(21)11-7-8-24-10-11/h3-8,10H,9H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyOCCYIAKMBLFXDQ-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
CID 71976213
(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate
CID 39954497
N-(2-hydroxy-2-methylpropyl)thiophene-3-carboxamide
CID 65110228
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
N-[2-[(3-hydroxy-2,2,4-trimethylpentyl)amino]-2-oxoethyl]thiophene-3-carboxamide
CID 109389253
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
N-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]thiophene-3-carboxamide
CID 51092014
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide (CID 86796437) is N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide is CC(C)(NC(=O)CNC(=O)c1ccsc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide?
The InChIKey is OCCYIAKMBLFXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-16(2,12-3-5-13(6-4-12)19(22)23)18-14(20)9-17-15(21)11-7-8-24-10-11/h3-8,10H,9H2,1-2H3,(H,17,21)(H,18,20).
What are the key properties of N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide?
N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide is sourced from PubChem (CID 86796437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).