N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide

C18H13Cl2NO2S — CID 3462692

IUPACN-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
SMILESCCC(=O)N(C=C1Sc2ccccc2C1=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H13Cl2NO2S/c1-2-17(22)21(14-9-11(19)7-8-13(14)20)10-16-18(23)12-5-3-4-6-15(12)24-16/h3-10H,2H2,1H3
InChIKeyJHQRQKLQCQQMHJ-UHFFFAOYSA-N
MW378.28 g/mol
LogP5.57
Rot. Bonds3

About N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide

N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide (PubChem CID 3462692) has the molecular formula C18H13Cl2NO2S and a molecular weight of 378.28 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
PubChem CID3462692
Molecular FormulaC18H13Cl2NO2S
Molecular Weight378.28 g/mol
Exact Mass377.00
IUPAC NameN-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
SMILESCCC(=O)N(C=C1Sc2ccccc2C1=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H13Cl2NO2S/c1-2-17(22)21(14-9-11(19)7-8-13(14)20)10-16-18(23)12-5-3-4-6-15(12)24-16/h3-10H,2H2,1H3
InChIKeyJHQRQKLQCQQMHJ-UHFFFAOYSA-N
XLogP5.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.28
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide?
The IUPAC name of N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide (CID 3462692) is N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide is CCC(=O)N(C=C1Sc2ccccc2C1=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide?
The InChIKey is JHQRQKLQCQQMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO2S/c1-2-17(22)21(14-9-11(19)7-8-13(14)20)10-16-18(23)12-5-3-4-6-15(12)24-16/h3-10H,2H2,1H3.
What are the key properties of N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide?
N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide has a molecular weight of 378.28 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide is sourced from PubChem (CID 3462692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).