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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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 31508611
(E)-N-(3-bromophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6018482
(E)-3-(5-bromofuran-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 2313865
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide
CID 4536464
(E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 127028695
N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5127235
methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
CID 85167112
(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 26575565
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 1397507
(E)-3-(5-nitrothiophen-2-yl)-N-piperidin-4-ylprop-2-enamide
CID 127217570
5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid
CID 70084637
N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4152781

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).