N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide

C17H14N2O4S2 — CID 121133761

IUPACN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(C(O)c2ccsc2)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O4S2/c20-16(12-6-7-24-10-12)15-5-4-14(25-15)9-18-17(21)11-2-1-3-13(8-11)19(22)23/h1-8,10,16,20H,9H2,(H,18,21)
InChIKeyNWKXCOBYSUVAPR-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.73
Rot. Bonds6

About N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide

N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide (PubChem CID 121133761) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide
PubChem CID121133761
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC NameN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(C(O)c2ccsc2)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O4S2/c20-16(12-6-7-24-10-12)15-5-4-14(25-15)9-18-17(21)11-2-1-3-13(8-11)19(22)23/h1-8,10,16,20H,9H2,(H,18,21)
InChIKeyNWKXCOBYSUVAPR-UHFFFAOYSA-N
XLogP3.73
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
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-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide
CID 121132093
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3,4-dimethoxybenzamide
CID 121133783
N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 90612908
3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931514
2-(2-chlorophenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]acetamide
CID 121133766
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 121133957
N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121133966
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[2-(dimethylamino)ethyl]-N'-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121134021
2-benzylsulfanyl-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]acetamide
CID 121133787
3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110463662
N-(bromomethyl)-3-nitrobenzamide
CID 152767931

Frequently Asked Questions

What is the IUPAC name of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide (CID 121133761) is N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide is O=C(NCc1ccc(C(O)c2ccsc2)s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide?
The InChIKey is NWKXCOBYSUVAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c20-16(12-6-7-24-10-12)15-5-4-14(25-15)9-18-17(21)11-2-1-3-13(8-11)19(22)23/h1-8,10,16,20H,9H2,(H,18,21).
What are the key properties of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide?
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide has a molecular weight of 374.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 121133761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).