N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide

C16H18N2O6S — CID 90499855

IUPACN-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(C)(O)c2cccs2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N2O6S/c1-16(20,14-5-4-6-25-14)9-17-15(19)10-7-12(23-2)13(24-3)8-11(10)18(21)22/h4-8,20H,9H2,1-3H3,(H,17,19)
InChIKeyZRKXDEKILWQHMU-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.31
Rot. Bonds7

About N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide

N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 90499855) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide
PubChem CID90499855
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC NameN-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(C)(O)c2cccs2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N2O6S/c1-16(20,14-5-4-6-25-14)9-17-15(19)10-7-12(23-2)13(24-3)8-11(10)18(21)22/h4-8,20H,9H2,1-3H3,(H,17,19)
InChIKeyZRKXDEKILWQHMU-UHFFFAOYSA-N
XLogP2.31
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
CID 90499802
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3,4,5-trimethoxybenzamide
CID 90499845
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 90499784
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 30834319
2,5-dichloro-N-(2-hydroxy-2-thiophen-2-ylpropyl)thiophene-3-carboxamide
CID 111442284
methyl N-(2-hydroxy-2-thiophen-2-ylpropyl)carbamate
CID 90499737
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methoxybenzamide
CID 90499769
3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249633
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 71985101
4-chloro-2-ethoxy-N-(2-hydroxy-2-thiophen-2-ylpropyl)benzamide
CID 110007380
2,3-difluoro-N-(2-hydroxy-2-thiophen-2-ylpropyl)benzamide
CID 111441795
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide (CID 90499855) is N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCC(C)(O)c2cccs2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is ZRKXDEKILWQHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-16(20,14-5-4-6-25-14)9-17-15(19)10-7-12(23-2)13(24-3)8-11(10)18(21)22/h4-8,20H,9H2,1-3H3,(H,17,19).
What are the key properties of N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide?
N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 366.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 90499855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).