N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide

C21H19BrClNO3S — CID 4533618

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)c1ccc(CSCc2ccccc2Cl)o1
InChIInChI=1S/C21H19BrClNO3S/c1-26-19-8-6-16(22)10-15(19)11-24-21(25)20-9-7-17(27-20)13-28-12-14-4-2-3-5-18(14)23/h2-10H,11-13H2,1H3,(H,24,25)
InChIKeyUNWBONAPDCWFHO-UHFFFAOYSA-N
MW480.81 g/mol
LogP6.07
Rot. Bonds8

About N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide (PubChem CID 4533618) has the molecular formula C21H19BrClNO3S and a molecular weight of 480.81 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
PubChem CID4533618
Molecular FormulaC21H19BrClNO3S
Molecular Weight480.81 g/mol
Exact Mass479.00
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)c1ccc(CSCc2ccccc2Cl)o1
InChIInChI=1S/C21H19BrClNO3S/c1-26-19-8-6-16(22)10-15(19)11-24-21(25)20-9-7-17(27-20)13-28-12-14-4-2-3-5-18(14)23/h2-10H,11-13H2,1H3,(H,24,25)
InChIKeyUNWBONAPDCWFHO-UHFFFAOYSA-N
XLogP6.07
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.81
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 5054167
5-[(3-fluorophenyl)methylsulfanylmethyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 3505696
5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide
CID 20968383
5-chloro-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 32739421
5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 21046099
5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]-N-[(2-chlorophenyl)methyl]furan-2-carboxamide
CID 46857856
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17289791
5-bromo-N-[(2-methoxy-5-methylphenyl)methyl]furan-2-carboxamide
CID 32858696
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 5179110
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide (CID 4533618) is N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide is COc1ccc(Br)cc1CNC(=O)c1ccc(CSCc2ccccc2Cl)o1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
The InChIKey is UNWBONAPDCWFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO3S/c1-26-19-8-6-16(22)10-15(19)11-24-21(25)20-9-7-17(27-20)13-28-12-14-4-2-3-5-18(14)23/h2-10H,11-13H2,1H3,(H,24,25).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide has a molecular weight of 480.81 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 4533618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).