N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide

C16H19N3O3S2 — CID 4808886

IUPACN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3S2/c1-18(2)13(15-5-4-8-24-15)10-17-16(20)11-6-7-14(23-3)12(9-11)19(21)22/h4-9,13H,10H2,1-3H3,(H,17,20)
InChIKeyBMLZDQMMAKXIET-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.41
Rot. Bonds7

About N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 4808886) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID4808886
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3S2/c1-18(2)13(15-5-4-8-24-15)10-17-16(20)11-6-7-14(23-3)12(9-11)19(21)22/h4-9,13H,10H2,1-3H3,(H,17,20)
InChIKeyBMLZDQMMAKXIET-UHFFFAOYSA-N
XLogP3.41
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 24650060
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 30834319
N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112827335
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-fluoro-3-methylbenzamide
CID 63213496
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-fluoro-4-methylbenzamide
CID 18161860
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 9184270
3-bromo-4-chloro-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 103841422
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-fluoro-4-methoxybenzamide
CID 18161816
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide (CID 4808886) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is BMLZDQMMAKXIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-18(2)13(15-5-4-8-24-15)10-17-16(20)11-6-7-14(23-3)12(9-11)19(21)22/h4-9,13H,10H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide?
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 365.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 4808886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).