N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide

C16H14BrClF2N2OS — CID 78828504

IUPACN-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)Nc1c(F)cc(F)cc1Br)Cc1ccc(Cl)s1
InChIInChI=1S/C16H14BrClF2N2OS/c1-2-5-22(8-11-3-4-14(18)24-11)9-15(23)21-16-12(17)6-10(19)7-13(16)20/h2-4,6-7H,1,5,8-9H2,(H,21,23)
InChIKeyIPSOWVBMKCDZQZ-UHFFFAOYSA-N
MW435.72 g/mol
LogP5.07
Rot. Bonds7

About N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide

N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide (PubChem CID 78828504) has the molecular formula C16H14BrClF2N2OS and a molecular weight of 435.72 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide
PubChem CID78828504
Molecular FormulaC16H14BrClF2N2OS
Molecular Weight435.72 g/mol
Exact Mass433.97
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)Nc1c(F)cc(F)cc1Br)Cc1ccc(Cl)s1
InChIInChI=1S/C16H14BrClF2N2OS/c1-2-5-22(8-11-3-4-14(18)24-11)9-15(23)21-16-12(17)6-10(19)7-13(16)20/h2-4,6-7H,1,5,8-9H2,(H,21,23)
InChIKeyIPSOWVBMKCDZQZ-UHFFFAOYSA-N
XLogP5.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.72
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4,6-difluorophenyl)-2-[2-hydroxyethyl(prop-2-enyl)amino]acetamide
CID 111519543
2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide
CID 9299962
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-propan-2-ylphenyl)acetamide
CID 9298290
3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide
CID 107952045
4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
CID 9298098
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 9298310
3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
CID 8694053
N-(2-bromo-4,6-difluorophenyl)-2-[ethyl(2-hydroxyethyl)amino]acetamide
CID 111519510
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 9298449
2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9299712
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9298344

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide (CID 78828504) is N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide is C=CCN(CC(=O)Nc1c(F)cc(F)cc1Br)Cc1ccc(Cl)s1.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide?
The InChIKey is IPSOWVBMKCDZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF2N2OS/c1-2-5-22(8-11-3-4-14(18)24-11)9-15(23)21-16-12(17)6-10(19)7-13(16)20/h2-4,6-7H,1,5,8-9H2,(H,21,23).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide?
N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide has a molecular weight of 435.72 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide is sourced from PubChem (CID 78828504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).