N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

C17H18ClN3O4S — CID 51177345

IUPACN-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18ClN3O4S/c1-3-20(10-14-7-8-15(18)26-14)17(23)11(2)19-16(22)12-5-4-6-13(9-12)21(24)25/h4-9,11H,3,10H2,1-2H3,(H,19,22)
InChIKeyYBVHOXMKUGAHSE-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.48
Rot. Bonds7

About N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 51177345) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID51177345
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC NameN-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18ClN3O4S/c1-3-20(10-14-7-8-15(18)26-14)17(23)11(2)19-16(22)12-5-4-6-13(9-12)21(24)25/h4-9,11H,3,10H2,1-2H3,(H,19,22)
InChIKeyYBVHOXMKUGAHSE-UHFFFAOYSA-N
XLogP3.48
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.48
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-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51166057
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-[1-[ethyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 51087049
N-[(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55935786
N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 95246746
N-[1-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 78792347
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide
CID 8573539
N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55934755
N-[1-[(2-chlorophenyl)methyl-ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 112823548
N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 112763889

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 51177345) is N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is CCN(Cc1ccc(Cl)s1)C(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is YBVHOXMKUGAHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-3-20(10-14-7-8-15(18)26-14)17(23)11(2)19-16(22)12-5-4-6-13(9-12)21(24)25/h4-9,11H,3,10H2,1-2H3,(H,19,22).
What are the key properties of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 395.87 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 51177345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).