N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

C16H11N3O5S — CID 4134984

IUPACN-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCN1C(=O)c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])s3)cc2C1=O
InChIInChI=1S/C16H11N3O5S/c1-18-15(21)11-5-2-9(8-12(11)16(18)22)17-13(20)6-3-10-4-7-14(25-10)19(23)24/h2-8H,1H3,(H,17,20)
InChIKeyVCDHYGXUMVUBGB-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.53
Rot. Bonds4

About N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 4134984) has the molecular formula C16H11N3O5S and a molecular weight of 357.35 g/mol. Its IUPAC name is N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID4134984
Molecular FormulaC16H11N3O5S
Molecular Weight357.35 g/mol
Exact Mass357.04
IUPAC NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCN1C(=O)c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])s3)cc2C1=O
InChIInChI=1S/C16H11N3O5S/c1-18-15(21)11-5-2-9(8-12(11)16(18)22)17-13(20)6-3-10-4-7-14(25-10)19(23)24/h2-8H,1H3,(H,17,20)
InChIKeyVCDHYGXUMVUBGB-UHFFFAOYSA-N
XLogP2.53
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 4134984) is N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is CN1C(=O)c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])s3)cc2C1=O.
What is the InChIKey of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is VCDHYGXUMVUBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S/c1-18-15(21)11-5-2-9(8-12(11)16(18)22)17-13(20)6-3-10-4-7-14(25-10)19(23)24/h2-8H,1H3,(H,17,20).
What are the key properties of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 357.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 4134984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).