2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide

C23H15N3O5S — CID 43050066

IUPAC2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cccc(C#Cc2cccs2)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H15N3O5S/c1-14(25-22(28)18-8-3-9-19(26(30)31)20(18)23(25)29)21(27)24-16-6-2-5-15(13-16)10-11-17-7-4-12-32-17/h2-9,12-14H,1H3,(H,24,27)
InChIKeyZBAMFILCJHEIIT-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.68
Rot. Bonds4

About 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide

2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide (PubChem CID 43050066) has the molecular formula C23H15N3O5S and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
PubChem CID43050066
Molecular FormulaC23H15N3O5S
Molecular Weight445.46 g/mol
Exact Mass445.07
IUPAC Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cccc(C#Cc2cccs2)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H15N3O5S/c1-14(25-22(28)18-8-3-9-19(26(30)31)20(18)23(25)29)21(27)24-16-6-2-5-15(13-16)10-11-17-7-4-12-32-17/h2-9,12-14H,1H3,(H,24,27)
InChIKeyZBAMFILCJHEIIT-UHFFFAOYSA-N
XLogP3.68
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037
N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
CID 55664528
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55944611
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 55341102
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727135
methyl 3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 55515276
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide (CID 43050066) is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide.
What is the SMILES notation for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The canonical SMILES for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide is CC(C(=O)Nc1cccc(C#Cc2cccs2)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The InChIKey is ZBAMFILCJHEIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O5S/c1-14(25-22(28)18-8-3-9-19(26(30)31)20(18)23(25)29)21(27)24-16-6-2-5-15(13-16)10-11-17-7-4-12-32-17/h2-9,12-14H,1H3,(H,24,27).
What are the key properties of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide has a molecular weight of 445.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide is sourced from PubChem (CID 43050066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).