4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide

C21H20N2O4S — CID 112845924

IUPAC4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC(C)c3cccc([N+](=O)[O-])c3)sc2C)cc1
InChIInChI=1S/C21H20N2O4S/c1-13(16-5-4-6-17(11-16)23(25)26)22-21(24)20-12-19(14(2)28-20)15-7-9-18(27-3)10-8-15/h4-13H,1-3H3,(H,22,24)
InChIKeyNDUMRWPRQFNMDX-UHFFFAOYSA-N
MW396.47 g/mol
LogP5.13
Rot. Bonds6

About 4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide

4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide (PubChem CID 112845924) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
PubChem CID112845924
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC(C)c3cccc([N+](=O)[O-])c3)sc2C)cc1
InChIInChI=1S/C21H20N2O4S/c1-13(16-5-4-6-17(11-16)23(25)26)22-21(24)20-12-19(14(2)28-20)15-7-9-18(27-3)10-8-15/h4-13H,1-3H3,(H,22,24)
InChIKeyNDUMRWPRQFNMDX-UHFFFAOYSA-N
XLogP5.13
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 55.13
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-(4-methoxyphenyl)-5-methyl-N-propan-2-ylthiophene-2-carboxamide
CID 78773588
N-[1-(3-nitrophenyl)ethyl]-2-(4-phenylphenoxy)propanamide
CID 55876472
3,5-dichloro-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55924817
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 7034969
2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55878127
2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062698
5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide
CID 47267855
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
1-amino-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65465737
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide (CID 112845924) is 4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide is COc1ccc(-c2cc(C(=O)NC(C)c3cccc([N+](=O)[O-])c3)sc2C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is NDUMRWPRQFNMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13(16-5-4-6-17(11-16)23(25)26)22-21(24)20-12-19(14(2)28-20)15-7-9-18(27-3)10-8-15/h4-13H,1-3H3,(H,22,24).
What are the key properties of 4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide?
4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 112845924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).