N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide

C20H17N3O5S — CID 3697247

IUPACN-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide
SMILESCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5S/c1-2-28-17-10-5-13(12-16(17)23(26)27)19(24)21-14-6-8-15(9-7-14)22-20(25)18-4-3-11-29-18/h3-12H,2H2,1H3,(H,21,24)(H,22,25)
InChIKeyVCRFPPOEODAFOW-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.56
Rot. Bonds7

About N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide

N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide (PubChem CID 3697247) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide
PubChem CID3697247
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide
SMILESCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5S/c1-2-28-17-10-5-13(12-16(17)23(26)27)19(24)21-14-6-8-15(9-7-14)22-20(25)18-4-3-11-29-18/h3-12H,2H2,1H3,(H,21,24)(H,22,25)
InChIKeyVCRFPPOEODAFOW-UHFFFAOYSA-N
XLogP4.56
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.56
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide (CID 3697247) is N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide is CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide?
The InChIKey is VCRFPPOEODAFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-2-28-17-10-5-13(12-16(17)23(26)27)19(24)21-14-6-8-15(9-7-14)22-20(25)18-4-3-11-29-18/h3-12H,2H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide?
N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3697247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).