N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide

C17H14N2O4S — CID 8572592

IUPACN-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C17H14N2O4S/c1-23-14-5-2-11(3-6-14)10-18-17(20)16-9-12-8-13(19(21)22)4-7-15(12)24-16/h2-9H,10H2,1H3,(H,18,20)
InChIKeyKYJMGIHSUWCZRM-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.75
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide

N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 8572592) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID8572592
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C17H14N2O4S/c1-23-14-5-2-11(3-6-14)10-18-17(20)16-9-12-8-13(19(21)22)4-7-15(12)24-16/h2-9H,10H2,1H3,(H,18,20)
InChIKeyKYJMGIHSUWCZRM-UHFFFAOYSA-N
XLogP3.75
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.75
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-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 167775273
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172
N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 9402533
N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3394725
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 46551108
N-[(4-methoxyphenyl)methyl]-4H-thieno[3,2-b]pyrrole-2-carboxamide
CID 136538782
5-nitro-N-(2-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 46635237
5-fluoro-N-[(3-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9456291
5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9456895
(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 8808561
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 8572592) is N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide is COc1ccc(CNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is KYJMGIHSUWCZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-23-14-5-2-11(3-6-14)10-18-17(20)16-9-12-8-13(19(21)22)4-7-15(12)24-16/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 8572592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).