N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide

C17H19BrClNO3S2 — CID 32623748

IUPACN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide
SMILESCOc1cc(Br)c(CCNC(=O)CSCc2ccc(Cl)s2)cc1OC
InChIInChI=1S/C17H19BrClNO3S2/c1-22-14-7-11(13(18)8-15(14)23-2)5-6-20-17(21)10-24-9-12-3-4-16(19)25-12/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,21)
InChIKeySKIITJCQXLUMFZ-UHFFFAOYSA-N
MW464.83 g/mol
LogP4.77
Rot. Bonds9

About N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide

N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide (PubChem CID 32623748) has the molecular formula C17H19BrClNO3S2 and a molecular weight of 464.83 g/mol. Its IUPAC name is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide
PubChem CID32623748
Molecular FormulaC17H19BrClNO3S2
Molecular Weight464.83 g/mol
Exact Mass462.97
IUPAC NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide
SMILESCOc1cc(Br)c(CCNC(=O)CSCc2ccc(Cl)s2)cc1OC
InChIInChI=1S/C17H19BrClNO3S2/c1-22-14-7-11(13(18)8-15(14)23-2)5-6-20-17(21)10-24-9-12-3-4-16(19)25-12/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,21)
InChIKeySKIITJCQXLUMFZ-UHFFFAOYSA-N
XLogP4.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.83
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 8623417
2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 9211024
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 1043063
3-(5-chlorothiophen-2-yl)-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 87000667
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 38409874
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 66177472
N-[2-(5-chlorothiophen-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110787979
N-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 24637880
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 34501172
2-[(3-bromophenyl)methylsulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 34504518
2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
CID 65218089
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2-hydroxypentyl)acetamide
CID 115700723

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide (CID 32623748) is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide is COc1cc(Br)c(CCNC(=O)CSCc2ccc(Cl)s2)cc1OC.
What is the InChIKey of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide?
The InChIKey is SKIITJCQXLUMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO3S2/c1-22-14-7-11(13(18)8-15(14)23-2)5-6-20-17(21)10-24-9-12-3-4-16(19)25-12/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide?
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide has a molecular weight of 464.83 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 32623748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).