[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C21H17NO5S — CID 7860985

IUPAC[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])s2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H17NO5S/c1-13-3-7-15(8-4-13)19(23)20(16-9-5-14(2)6-10-16)27-21(24)17-11-12-18(28-17)22(25)26/h3-12,20H,1-2H3/t20-/m1/s1
InChIKeyCXEPIWDNKBHKLW-HXUWFJFHSA-N
MW395.44 g/mol
LogP5.05
Rot. Bonds6

About [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 7860985) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID7860985
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])s2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H17NO5S/c1-13-3-7-15(8-4-13)19(23)20(16-9-5-14(2)6-10-16)27-21(24)17-11-12-18(28-17)22(25)26/h3-12,20H,1-2H3/t20-/m1/s1
InChIKeyCXEPIWDNKBHKLW-HXUWFJFHSA-N
XLogP5.05
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
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'}

Analyze [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648365
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262210
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364406
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833877
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7889835
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413613
[1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 18285359
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663147
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 8744213

Frequently Asked Questions

What is the IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 7860985) is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is Cc1ccc(C(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])s2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is CXEPIWDNKBHKLW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-13-3-7-15(8-4-13)19(23)20(16-9-5-14(2)6-10-16)27-21(24)17-11-12-18(28-17)22(25)26/h3-12,20H,1-2H3/t20-/m1/s1.
What are the key properties of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 7860985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).