(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide

C16H18ClN3O4S — CID 9295189

IUPAC(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H18ClN3O4S/c1-10(19(2)9-12-5-7-15(17)25-12)16(21)18-13-8-11(20(22)23)4-6-14(13)24-3/h4-8,10H,9H2,1-3H3,(H,18,21)/t10-/m1/s1
InChIKeyLOSQHFUBPWSQGF-SNVBAGLBSA-N
MW383.86 g/mol
LogP3.78
Rot. Bonds7

About (2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide

(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 9295189) has the molecular formula C16H18ClN3O4S and a molecular weight of 383.86 g/mol. Its IUPAC name is (2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID9295189
Molecular FormulaC16H18ClN3O4S
Molecular Weight383.86 g/mol
Exact Mass383.07
IUPAC Name(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H18ClN3O4S/c1-10(19(2)9-12-5-7-15(17)25-12)16(21)18-13-8-11(20(22)23)4-6-14(13)24-3/h4-8,10H,9H2,1-3H3,(H,18,21)/t10-/m1/s1
InChIKeyLOSQHFUBPWSQGF-SNVBAGLBSA-N
XLogP3.78
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.78
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

(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2657422
3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911801
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55628443
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4967366
(2R)-N-(2-methoxy-5-nitrophenyl)-2-[methyl-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]amino]propanamide
CID 52512652
4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide
CID 55361798
N-(2-methoxy-5-nitrophenyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 55351428
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 1243350

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 9295189) is (2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of (2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is LOSQHFUBPWSQGF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18ClN3O4S/c1-10(19(2)9-12-5-7-15(17)25-12)16(21)18-13-8-11(20(22)23)4-6-14(13)24-3/h4-8,10H,9H2,1-3H3,(H,18,21)/t10-/m1/s1.
What are the key properties of (2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 383.86 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 9295189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).