N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide

C18H16N2O4S2 — CID 121170079

IUPACN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC(O)(c2ccsc2)c2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4S2/c1-12-14(4-2-5-15(12)20(23)24)17(21)19-11-18(22,13-7-9-25-10-13)16-6-3-8-26-16/h2-10,22H,11H2,1H3,(H,19,21)
InChIKeyUATCDMCIAGAYBK-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.69
Rot. Bonds6

About N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide

N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide (PubChem CID 121170079) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide
PubChem CID121170079
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC NameN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC(O)(c2ccsc2)c2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4S2/c1-12-14(4-2-5-15(12)20(23)24)17(21)19-11-18(22,13-7-9-25-10-13)16-6-3-8-26-16/h2-10,22H,11H2,1H3,(H,19,21)
InChIKeyUATCDMCIAGAYBK-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]naphthalene-1-carboxamide
CID 124760414
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-N'-(2-nitrophenyl)oxamide
CID 121170316
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2,3,4-trimethoxybenzamide
CID 121170123
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide
CID 121170212
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-thiophen-3-ylacetamide
CID 121170151
1-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-3-propylurea
CID 121170348
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 121170131
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N'-(2-methyl-3-nitrobenzoyl)thiophene-2-carbohydrazide
CID 4089645
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
CID 113295031
N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 124760233
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 124760232

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide (CID 121170079) is N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCC(O)(c2ccsc2)c2cccs2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide?
The InChIKey is UATCDMCIAGAYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-12-14(4-2-5-15(12)20(23)24)17(21)19-11-18(22,13-7-9-25-10-13)16-6-3-8-26-16/h2-10,22H,11H2,1H3,(H,19,21).
What are the key properties of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide?
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide has a molecular weight of 388.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 121170079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).