N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide

C16H12N2O4S — CID 167775273

IUPACN-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C16H12N2O4S/c19-13-3-1-2-10(6-13)9-17-16(20)15-8-11-7-12(18(21)22)4-5-14(11)23-15/h1-8,19H,9H2,(H,17,20)
InChIKeyINPPEUJUXBLPKV-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.45
Rot. Bonds4

About N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide

N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 167775273) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID167775273
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC NameN-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C16H12N2O4S/c19-13-3-1-2-10(6-13)9-17-16(20)15-8-11-7-12(18(21)22)4-5-14(11)23-15/h1-8,19H,9H2,(H,17,20)
InChIKeyINPPEUJUXBLPKV-UHFFFAOYSA-N
XLogP3.45
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
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-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172
N-[[3-(hydroxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 63311495
N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 9402533
5-nitro-N-(2-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 46635237
5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9456895
N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 114302345
CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 39910313

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 167775273) is N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide is O=C(NCc1cccc(O)c1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is INPPEUJUXBLPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c19-13-3-1-2-10(6-13)9-17-16(20)15-8-11-7-12(18(21)22)4-5-14(11)23-15/h1-8,19H,9H2,(H,17,20).
What are the key properties of N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 167775273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).