N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide

C23H24BrNO3S — CID 21047070

IUPACN-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CSc3c(C)cccc3C)o2)cc1Br
InChIInChI=1S/C23H24BrNO3S/c1-15-5-4-6-16(2)22(15)29-14-18-8-10-21(28-18)23(26)25-12-11-17-7-9-20(27-3)19(24)13-17/h4-10,13H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyMZPFFIDCBKNGBX-UHFFFAOYSA-N
MW474.42 g/mol
LogP5.93
Rot. Bonds8

About N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide

N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide (PubChem CID 21047070) has the molecular formula C23H24BrNO3S and a molecular weight of 474.42 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
PubChem CID21047070
Molecular FormulaC23H24BrNO3S
Molecular Weight474.42 g/mol
Exact Mass473.07
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CSc3c(C)cccc3C)o2)cc1Br
InChIInChI=1S/C23H24BrNO3S/c1-15-5-4-6-16(2)22(15)29-14-18-8-10-21(28-18)23(26)25-12-11-17-7-9-20(27-3)19(24)13-17/h4-10,13H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyMZPFFIDCBKNGBX-UHFFFAOYSA-N
XLogP5.93
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide with MolForge

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Related Compounds

5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-[2-(3-methoxyphenyl)ethyl]furan-2-carboxamide
CID 21046091
5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 21046099
N-[(2,4-dimethoxyphenyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
CID 21047159
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047063
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 3252059
5-bromo-N-[2-(4-methoxy-3-methylphenyl)ethyl]furan-2-carboxamide
CID 110795131
5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1200839
5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-(naphthalen-1-ylmethyl)furan-2-carboxamide
CID 21046086
3-bromo-N-[2-(3-chlorophenyl)ethyl]-4-methoxybenzamide
CID 27838766
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414041
N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
CID 21047914
5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 3908956

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide (CID 21047070) is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide is COc1ccc(CCNC(=O)c2ccc(CSc3c(C)cccc3C)o2)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide?
The InChIKey is MZPFFIDCBKNGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO3S/c1-15-5-4-6-16(2)22(15)29-14-18-8-10-21(28-18)23(26)25-12-11-17-7-9-20(27-3)19(24)13-17/h4-10,13H,11-12,14H2,1-3H3,(H,25,26).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide?
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide has a molecular weight of 474.42 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 21047070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).