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

C18H20ClN3O4S — CID 9298344

IUPAC2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESC=CCN(CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C)Cc1ccc(Cl)s1
InChIInChI=1S/C18H20ClN3O4S/c1-4-7-21(10-13-5-6-17(19)27-13)11-18(23)20-14-9-16(26-3)15(22(24)25)8-12(14)2/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,20,23)
InChIKeyYFLRHLNASXUWAJ-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.25
Rot. Bonds9

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

2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 9298344) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
PubChem CID9298344
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESC=CCN(CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C)Cc1ccc(Cl)s1
InChIInChI=1S/C18H20ClN3O4S/c1-4-7-21(10-13-5-6-17(19)27-13)11-18(23)20-14-9-16(26-3)15(22(24)25)8-12(14)2/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,20,23)
InChIKeyYFLRHLNASXUWAJ-UHFFFAOYSA-N
XLogP4.25
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.25
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-(2-methoxy-4-nitrophenyl)acetamide
CID 9298449
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-propan-2-ylphenyl)acetamide
CID 9298290
2-(2-chloroanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9098737
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[methyl(naphthalen-2-yl)amino]acetamide
CID 8593263
(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide
CID 8773786
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 4879284
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8865828
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168123
2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8800992

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 9298344) is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is C=CCN(CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The InChIKey is YFLRHLNASXUWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-4-7-21(10-13-5-6-17(19)27-13)11-18(23)20-14-9-16(26-3)15(22(24)25)8-12(14)2/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,20,23).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 409.90 g/mol, XLogP of 4.25, 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-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 9298344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).