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

C18H16N2O4S2 — CID 121133775

IUPACN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCc2ccc(C(O)c3ccsc3)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4S2/c1-11-14(3-2-4-15(11)20(23)24)18(22)19-9-13-5-6-16(26-13)17(21)12-7-8-25-10-12/h2-8,10,17,21H,9H2,1H3,(H,19,22)
InChIKeyGENYIESLDWTFKB-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.04
Rot. Bonds6

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

N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide (PubChem CID 121133775) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide
PubChem CID121133775
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC NameN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCc2ccc(C(O)c3ccsc3)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4S2/c1-11-14(3-2-4-15(11)20(23)24)18(22)19-9-13-5-6-16(26-13)17(21)12-7-8-25-10-12/h2-8,10,17,21H,9H2,1H3,(H,19,22)
InChIKeyGENYIESLDWTFKB-UHFFFAOYSA-N
XLogP4.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.04
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-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-nitrobenzamide
CID 121133761
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide
CID 42548875
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methylsulfanylbenzamide
CID 121133764
N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide
CID 46466364
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
2-chloro-4-fluoro-N-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]benzamide
CID 99882670
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 121133957
1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea
CID 99882742
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 121133703
N'-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 121133990

Frequently Asked Questions

What is the IUPAC name of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide (CID 121133775) is N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCc2ccc(C(O)c3ccsc3)s2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide?
The InChIKey is GENYIESLDWTFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-11-14(3-2-4-15(11)20(23)24)18(22)19-9-13-5-6-16(26-13)17(21)12-7-8-25-10-12/h2-8,10,17,21H,9H2,1H3,(H,19,22).
What are the key properties of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide?
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 388.47 g/mol, XLogP of 4.04, 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]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 121133775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).