N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide

C17H18N2O4S — CID 56668620

IUPACN-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)c1cc(C)sc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4S/c1-10-7-15(11(2)24-10)17(21)9-16(18-12(3)20)13-5-4-6-14(8-13)19(22)23/h4-8,16H,9H2,1-3H3,(H,18,20)
InChIKeyBKEIZQZPKCPYCZ-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.72
Rot. Bonds6

About N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide

N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide (PubChem CID 56668620) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide
PubChem CID56668620
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)c1cc(C)sc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4S/c1-10-7-15(11(2)24-10)17(21)9-16(18-12(3)20)13-5-4-6-14(8-13)19(22)23/h4-8,16H,9H2,1-3H3,(H,18,20)
InChIKeyBKEIZQZPKCPYCZ-UHFFFAOYSA-N
XLogP3.72
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9382966
2,5-dimethyl-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 16960210
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7300595
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987
N-[(1S)-1-(3-methylphenyl)-2-nitroethyl]acetamide
CID 134954394
N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide
CID 4269008
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 11747938
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide?
The IUPAC name of N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide (CID 56668620) is N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide is CC(=O)NC(CC(=O)c1cc(C)sc1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide?
The InChIKey is BKEIZQZPKCPYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-7-15(11(2)24-10)17(21)9-16(18-12(3)20)13-5-4-6-14(8-13)19(22)23/h4-8,16H,9H2,1-3H3,(H,18,20).
What are the key properties of N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide?
N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide has a molecular weight of 346.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-3-oxopropyl]acetamide is sourced from PubChem (CID 56668620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).