1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone

C16H19N3O3S — CID 9184270

IUPAC1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NC[C@H](c2cccs2)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O3S/c1-11(20)12-6-7-13(14(9-12)19(21)22)17-10-15(18(2)3)16-5-4-8-23-16/h4-9,15,17H,10H2,1-3H3/t15-/m1/s1
InChIKeyMMLZFKIHXFXDLM-OAHLLOKOSA-N
MW333.41 g/mol
LogP3.57
Rot. Bonds7

About 1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone

1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone (PubChem CID 9184270) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
PubChem CID9184270
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NC[C@H](c2cccs2)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O3S/c1-11(20)12-6-7-13(14(9-12)19(21)22)17-10-15(18(2)3)16-5-4-8-23-16/h4-9,15,17H,10H2,1-3H3/t15-/m1/s1
InChIKeyMMLZFKIHXFXDLM-OAHLLOKOSA-N
XLogP3.57
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.57
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

4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde
CID 9184277
1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 18084825
1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone
CID 133355362
1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
CID 9107766
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 55346612
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 4808886
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
4-(2-methoxyethylamino)-3-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 24515082
1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone (CID 9184270) is 1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(NC[C@H](c2cccs2)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is MMLZFKIHXFXDLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11(20)12-6-7-13(14(9-12)19(21)22)17-10-15(18(2)3)16-5-4-8-23-16/h4-9,15,17H,10H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone?
1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 333.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9184270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).