N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide

C19H14N2O5S — CID 59737228

IUPACN-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3ccc(C=O)s3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14N2O5S/c1-26-14-5-2-12(3-6-14)19(23)20-16-10-13(4-8-17(16)21(24)25)18-9-7-15(11-22)27-18/h2-11H,1H3,(H,20,23)
InChIKeyYBTXQIVONJGFAK-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.40
Rot. Bonds6

About N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide

N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide (PubChem CID 59737228) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide
PubChem CID59737228
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC NameN-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3ccc(C=O)s3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14N2O5S/c1-26-14-5-2-12(3-6-14)19(23)20-16-10-13(4-8-17(16)21(24)25)18-9-7-15(11-22)27-18/h2-11H,1H3,(H,20,23)
InChIKeyYBTXQIVONJGFAK-UHFFFAOYSA-N
XLogP4.40
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 4-[3-[(4-methoxybenzoyl)amino]-4-nitrophenyl]benzoate
CID 143026535
4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide
CID 59736952
N-[3-[(3,5-dimethoxybenzoyl)amino]-4-nitrophenyl]-3,5-dimethoxybenzamide
CID 3276898
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 163363703
4-iodo-N-(5-methyl-2-nitrophenyl)benzamide
CID 115912666
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide
CID 87322286
4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
CID 59736694
4-methoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3113439
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide?
The IUPAC name of N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide (CID 59737228) is N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide?
The canonical SMILES for N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(-c3ccc(C=O)s3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide?
The InChIKey is YBTXQIVONJGFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S/c1-26-14-5-2-12(3-6-14)19(23)20-16-10-13(4-8-17(16)21(24)25)18-9-7-15(11-22)27-18/h2-11H,1H3,(H,20,23).
What are the key properties of N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide?
N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide has a molecular weight of 382.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide is sourced from PubChem (CID 59737228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).