N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide

C19H15ClN2O5S — CID 19500938

IUPACN-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(OCc2csc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)c2)c1
InChIInChI=1S/C19H15ClN2O5S/c1-26-14-3-2-4-15(9-14)27-10-12-7-18(28-11-12)19(23)21-17-8-13(22(24)25)5-6-16(17)20/h2-9,11H,10H2,1H3,(H,21,23)
InChIKeyXEYDQIAYNPUWER-UHFFFAOYSA-N
MW418.86 g/mol
LogP5.15
Rot. Bonds7

About N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide

N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19500938) has the molecular formula C19H15ClN2O5S and a molecular weight of 418.86 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19500938
Molecular FormulaC19H15ClN2O5S
Molecular Weight418.86 g/mol
Exact Mass418.04
IUPAC NameN-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(OCc2csc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)c2)c1
InChIInChI=1S/C19H15ClN2O5S/c1-26-14-3-2-4-15(9-14)27-10-12-7-18(28-11-12)19(23)21-17-8-13(22(24)25)5-6-16(17)20/h2-9,11H,10H2,1H3,(H,21,23)
InChIKeyXEYDQIAYNPUWER-UHFFFAOYSA-N
XLogP5.15
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.86
LogP ≤ 55.15
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490913
N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19488613
N-(2-chloro-4-nitrophenyl)-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505163
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19500883
N-(2,3-dichlorophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19500923
4-[(3-chlorophenoxy)methyl]-N-(4-methoxy-2-nitrophenyl)thiophene-2-carboxamide
CID 19505150
N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495064
N-(2-methoxy-4-nitrophenyl)-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19498978
4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide
CID 19505427
N-(3-chloro-4-fluorophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19500907
4-[(2-chloro-5-methylphenoxy)methyl]-N-(2-chloro-4-nitrophenyl)thiophene-2-carboxamide
CID 19488811
4-[(4-chlorophenoxy)methyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
CID 19503307

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide (CID 19500938) is N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide is COc1cccc(OCc2csc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)c2)c1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is XEYDQIAYNPUWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O5S/c1-26-14-3-2-4-15(9-14)27-10-12-7-18(28-11-12)19(23)21-17-8-13(22(24)25)5-6-16(17)20/h2-9,11H,10H2,1H3,(H,21,23).
What are the key properties of N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide?
N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 418.86 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19500938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).