(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide

C18H18Cl2N2O2S — CID 2554994

IUPAC(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1cccs1
InChIInChI=1S/C18H18Cl2N2O2S/c1-2-9-22(18(24)8-6-14-4-3-10-25-14)12-17(23)21-16-11-13(19)5-7-15(16)20/h3-8,10-11H,2,9,12H2,1H3,(H,21,23)/b8-6+
InChIKeyHWVSMKHQAIKOOW-SOFGYWHQSA-N
MW397.33 g/mol
LogP4.95
Rot. Bonds7

About (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 2554994) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide
PubChem CID2554994
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC Name(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1cccs1
InChIInChI=1S/C18H18Cl2N2O2S/c1-2-9-22(18(24)8-6-14-4-3-10-25-14)12-17(23)21-16-11-13(19)5-7-15(16)20/h3-8,10-11H,2,9,12H2,1H3,(H,21,23)/b8-6+
InChIKeyHWVSMKHQAIKOOW-SOFGYWHQSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide
CID 26730414
2-[(2-chloroacetyl)-propylamino]-N-(2,5-dichlorophenyl)acetamide
CID 2452334
(E)-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propyl-3-pyridin-4-ylprop-2-enamide
CID 60553668
3-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylbenzamide
CID 7930247
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylhexanamide
CID 55328661
N'-[2-(2,5-dichloroanilino)-2-oxoethyl]-N,N'-dipropylbutanediamide
CID 56538621
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 7696648
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 42977412
N-(2,5-dichlorophenyl)-2-[propyl-[2-(trifluoromethylsulfanyl)acetyl]amino]acetamide
CID 55666998
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-3-ylpropanamide
CID 31970051
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dimethyl-N-propylbenzamide
CID 112789981
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(4-hydroxyphenyl)-N-propylacetamide
CID 78806558

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide (CID 2554994) is (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide is CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is HWVSMKHQAIKOOW-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c1-2-9-22(18(24)8-6-14-4-3-10-25-14)12-17(23)21-16-11-13(19)5-7-15(16)20/h3-8,10-11H,2,9,12H2,1H3,(H,21,23)/b8-6+.
What are the key properties of (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 397.33 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2554994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).