N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide

C20H17ClN2O4S — CID 19488613

IUPACN-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cccc(C)c1OCc1csc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C20H17ClN2O4S/c1-12-4-3-5-13(2)19(12)27-10-14-8-18(28-11-14)20(24)22-17-9-15(23(25)26)6-7-16(17)21/h3-9,11H,10H2,1-2H3,(H,22,24)
InChIKeyDLXOZEKKAOMHGN-UHFFFAOYSA-N
MW416.89 g/mol
LogP5.76
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide

N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19488613) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19488613
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC NameN-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cccc(C)c1OCc1csc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C20H17ClN2O4S/c1-12-4-3-5-13(2)19(12)27-10-14-8-18(28-11-14)20(24)22-17-9-15(23(25)26)6-7-16(17)21/h3-9,11H,10H2,1-2H3,(H,22,24)
InChIKeyDLXOZEKKAOMHGN-UHFFFAOYSA-N
XLogP5.76
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.89
LogP ≤ 55.76
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

N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490913
N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19500938
N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495064
4-[(2-chloro-5-methylphenoxy)methyl]-N-(2-chloro-4-nitrophenyl)thiophene-2-carboxamide
CID 19488811
N-(2-chloro-4-nitrophenyl)-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505163
4-[(2,6-dimethylphenoxy)methyl]-N-(2,4-dimethylphenyl)thiophene-2-carboxamide
CID 19486917
4-[(2,6-dimethylphenoxy)methyl]-N-phenylthiophene-2-carboxamide
CID 19486991
1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881637
4-[(2,6-dimethylphenoxy)methyl]-N-ethylthiophene-2-carboxamide
CID 19488699
4-[(2,6-dimethylphenoxy)methyl]-N-(2,5-dimethylpyrazol-3-yl)thiophene-2-carboxamide
CID 19488732
4-[(2,6-dimethylphenoxy)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 19488696
4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide
CID 19505427

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19488613) is N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide is Cc1cccc(C)c1OCc1csc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is DLXOZEKKAOMHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-12-4-3-5-13(2)19(12)27-10-14-8-18(28-11-14)20(24)22-17-9-15(23(25)26)6-7-16(17)21/h3-9,11H,10H2,1-2H3,(H,22,24).
What are the key properties of N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide?
N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19488613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).