2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide

C17H18ClN3O4S — CID 9298449

IUPAC2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESC=CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)Cc1ccc(Cl)s1
InChIInChI=1S/C17H18ClN3O4S/c1-3-8-20(10-13-5-7-16(18)26-13)11-17(22)19-14-6-4-12(21(23)24)9-15(14)25-2/h3-7,9H,1,8,10-11H2,2H3,(H,19,22)
InChIKeyFIXRWVWIYHMXQP-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.94
Rot. Bonds9

About 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide

2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 9298449) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID9298449
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESC=CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)Cc1ccc(Cl)s1
InChIInChI=1S/C17H18ClN3O4S/c1-3-8-20(10-13-5-7-16(18)26-13)11-17(22)19-14-6-4-12(21(23)24)9-15(14)25-2/h3-7,9H,1,8,10-11H2,2H3,(H,19,22)
InChIKeyFIXRWVWIYHMXQP-UHFFFAOYSA-N
XLogP3.94
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9298344
(5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium
CID 8773781
N-(2-methoxy-4-nitrophenyl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 31480038
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-propan-2-ylphenyl)acetamide
CID 9298290
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9295189
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
2-[bis(thiophen-2-ylmethyl)amino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 8800904
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 4880360
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 9298449) is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide is C=CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is FIXRWVWIYHMXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-3-8-20(10-13-5-7-16(18)26-13)11-17(22)19-14-6-4-12(21(23)24)9-15(14)25-2/h3-7,9H,1,8,10-11H2,2H3,(H,19,22).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide?
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 395.87 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 9298449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).