N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C22H17N3O5S — CID 46824366

IUPACN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1ccc(C(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c2cccs2)cc1
InChIInChI=1S/C22H17N3O5S/c1-13-4-6-14(7-5-13)20(18-3-2-10-31-18)23-19(26)12-24-21(27)16-9-8-15(25(29)30)11-17(16)22(24)28/h2-11,20H,12H2,1H3,(H,23,26)
InChIKeyJXTVORVIEQKKGI-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.47
Rot. Bonds6

About N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 46824366) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID46824366
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC NameN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1ccc(C(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c2cccs2)cc1
InChIInChI=1S/C22H17N3O5S/c1-13-4-6-14(7-5-13)20(18-3-2-10-31-18)23-19(26)12-24-21(27)16-9-8-15(25(29)30)11-17(16)22(24)28/h2-11,20H,12H2,1H3,(H,23,26)
InChIKeyJXTVORVIEQKKGI-UHFFFAOYSA-N
XLogP3.47
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.47
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'}

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Related Compounds

N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18775060
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108737178
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 1312829
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8938508
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46560982
2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 112828270
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 47092882
N-(2-methoxy-5-methylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2581330

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 46824366) is N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is Cc1ccc(C(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c2cccs2)cc1.
What is the InChIKey of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is JXTVORVIEQKKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-13-4-6-14(7-5-13)20(18-3-2-10-31-18)23-19(26)12-24-21(27)16-9-8-15(25(29)30)11-17(16)22(24)28/h2-11,20H,12H2,1H3,(H,23,26).
What are the key properties of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 435.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 46824366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).