N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide

C21H16N2O3S — CID 76843390

IUPACN-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide
SMILESNc1ccccc1-c1ccc(C=C(NC(=O)c2ccccc2)C(=O)C=O)s1
InChIInChI=1S/C21H16N2O3S/c22-17-9-5-4-8-16(17)20-11-10-15(27-20)12-18(19(25)13-24)23-21(26)14-6-2-1-3-7-14/h1-13H,22H2,(H,23,26)
InChIKeyYQNOCLMEPFIVGZ-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.54
Rot. Bonds6

About N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide

N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide (PubChem CID 76843390) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide
PubChem CID76843390
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC NameN-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide
SMILESNc1ccccc1-c1ccc(C=C(NC(=O)c2ccccc2)C(=O)C=O)s1
InChIInChI=1S/C21H16N2O3S/c22-17-9-5-4-8-16(17)20-11-10-15(27-20)12-18(19(25)13-24)23-21(26)14-6-2-1-3-7-14/h1-13H,22H2,(H,23,26)
InChIKeyYQNOCLMEPFIVGZ-UHFFFAOYSA-N
XLogP3.54
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide?
The IUPAC name of N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide (CID 76843390) is N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide is Nc1ccccc1-c1ccc(C=C(NC(=O)c2ccccc2)C(=O)C=O)s1.
What is the InChIKey of N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide?
The InChIKey is YQNOCLMEPFIVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c22-17-9-5-4-8-16(17)20-11-10-15(27-20)12-18(19(25)13-24)23-21(26)14-6-2-1-3-7-14/h1-13H,22H2,(H,23,26).
What are the key properties of N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide?
N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide has a molecular weight of 376.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide is sourced from PubChem (CID 76843390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).