4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide

C17H18N2O4S — CID 26575505

IUPAC4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(C)s1
InChIInChI=1S/C17H18N2O4S/c1-10-4-5-13(9-15(10)19(22)23)18-17(21)7-6-16(20)14-8-11(2)24-12(14)3/h4-5,8-9H,6-7H2,1-3H3,(H,18,21)
InChIKeyDKUDWNFQERUELI-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.18
Rot. Bonds6

About 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide

4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide (PubChem CID 26575505) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide
PubChem CID26575505
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(C)s1
InChIInChI=1S/C17H18N2O4S/c1-10-4-5-13(9-15(10)19(22)23)18-17(21)7-6-16(20)14-8-11(2)24-12(14)3/h4-5,8-9H,6-7H2,1-3H3,(H,18,21)
InChIKeyDKUDWNFQERUELI-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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

4-(2,5-dimethylthiophen-3-yl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9416232
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 27700487
4-(2,5-dimethylthiophen-3-yl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxobutanamide
CID 46518580
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
N-(3-chloro-4-methoxyphenyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 2469868
4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide
CID 24635501
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 29201494
methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate
CID 26886717
4-(2,5-dimethylthiophen-3-yl)-N-(4-ethoxy-3-methoxyphenyl)-4-oxobutanamide
CID 9102600
N-(3,5-dimethoxyphenyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 17426438
4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide
CID 29409912

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide (CID 26575505) is 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide?
The InChIKey is DKUDWNFQERUELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-4-5-13(9-15(10)19(22)23)18-17(21)7-6-16(20)14-8-11(2)24-12(14)3/h4-5,8-9H,6-7H2,1-3H3,(H,18,21).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide?
4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide has a molecular weight of 346.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide is sourced from PubChem (CID 26575505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).