(2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide

C15H17N3O3S — CID 8516996

IUPAC(2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N(C)Cc1cccs1
InChIInChI=1S/C15H17N3O3S/c1-11(17(2)10-12-6-5-9-22-12)15(19)16-13-7-3-4-8-14(13)18(20)21/h3-9,11H,10H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeyOUMJPJSCGFEUIS-NSHDSACASA-N
MW319.39 g/mol
LogP3.12
Rot. Bonds6

About (2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide

(2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide (PubChem CID 8516996) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is (2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide
PubChem CID8516996
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name(2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N(C)Cc1cccs1
InChIInChI=1S/C15H17N3O3S/c1-11(17(2)10-12-6-5-9-22-12)15(19)16-13-7-3-4-8-14(13)18(20)21/h3-9,11H,10H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeyOUMJPJSCGFEUIS-NSHDSACASA-N
XLogP3.12
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-aminophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]propanamide
CID 43527265
2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)acetamide
CID 8965861
(2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515538
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 51167376
(2R)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712415
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712413
ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718537
(2S)-2-[methyl(2-phenoxyethyl)amino]-N-(2-nitrophenyl)propanamide
CID 8514684
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515183
(2R)-N-(2,5-dichlorophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]propanamide
CID 8516902
N-(5-amino-2-fluorophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]propanamide
CID 43527250
(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide
CID 8773786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide (CID 8516996) is (2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide is C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N(C)Cc1cccs1.
What is the InChIKey of (2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide?
The InChIKey is OUMJPJSCGFEUIS-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-11(17(2)10-12-6-5-9-22-12)15(19)16-13-7-3-4-8-14(13)18(20)21/h3-9,11H,10H2,1-2H3,(H,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide?
(2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide has a molecular weight of 319.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 8516996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).