4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide

C18H17ClFNO2S — CID 55976657

IUPAC4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1ccccc1F)C(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H17ClFNO2S/c1-2-11-21(12-13-5-3-4-6-14(13)20)18(23)10-7-15(22)16-8-9-17(19)24-16/h2-6,8-9H,1,7,10-12H2
InChIKeyOFFLRUYPEQFBPT-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.72
Rot. Bonds8

About 4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide

4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide (PubChem CID 55976657) has the molecular formula C18H17ClFNO2S and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide
PubChem CID55976657
Molecular FormulaC18H17ClFNO2S
Molecular Weight365.86 g/mol
Exact Mass365.07
IUPAC Name4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1ccccc1F)C(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H17ClFNO2S/c1-2-11-21(12-13-5-3-4-6-14(13)20)18(23)10-7-15(22)16-8-9-17(19)24-16/h2-6,8-9H,1,7,10-12H2
InChIKeyOFFLRUYPEQFBPT-UHFFFAOYSA-N
XLogP4.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thiophene derivative, 3c
CID 25023797
N-[2-(4-chlorophenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 856372
Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 2740735
N-[(3-chlorophenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 16378179
N-(2-chlorobenzyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 16065840
3-[Benzyl(propan-2-yl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 46231948
3-[Benzyl(tert-butyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 46231949
3-[Benzyl(ethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 46231950
3-[Benzyl(methyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 46231951
3-[Benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one
CID 46232092
1-(5-{[3-(4-Chlorobenzoyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone
CID 24790127
N-[(2-chloro-6-fluorophenyl)methyl]-4-cyclobutylthiophene-2-carboxamide
CID 44443781

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide (CID 55976657) is 4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide is C=CCN(Cc1ccccc1F)C(=O)CCC(=O)c1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide?
The InChIKey is OFFLRUYPEQFBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO2S/c1-2-11-21(12-13-5-3-4-6-14(13)20)18(23)10-7-15(22)16-8-9-17(19)24-16/h2-6,8-9H,1,7,10-12H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide?
4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide has a molecular weight of 365.86 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]-4-oxo-N-prop-2-enylbutanamide is sourced from PubChem (CID 55976657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).