N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide

C20H15N3O4S — CID 1334675

IUPACN-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H15N3O4S/c24-19(10-9-14-4-1-7-17(12-14)23(26)27)21-15-5-2-6-16(13-15)22-20(25)18-8-3-11-28-18/h1-13H,(H,21,24)(H,22,25)/b10-9+
InChIKeyIUARPODBLMDRIG-MDZDMXLPSA-N
MW393.42 g/mol
LogP4.56
Rot. Bonds6

About N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide

N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 1334675) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
PubChem CID1334675
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC NameN-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H15N3O4S/c24-19(10-9-14-4-1-7-17(12-14)23(26)27)21-15-5-2-6-16(13-15)22-20(25)18-8-3-11-28-18/h1-13H,(H,21,24)(H,22,25)/b10-9+
InChIKeyIUARPODBLMDRIG-MDZDMXLPSA-N
XLogP4.56
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide (CID 1334675) is N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is IUARPODBLMDRIG-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H15N3O4S/c24-19(10-9-14-4-1-7-17(12-14)23(26)27)21-15-5-2-6-16(13-15)22-20(25)18-8-3-11-28-18/h1-13H,(H,21,24)(H,22,25)/b10-9+.
What are the key properties of N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1334675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).