N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide

C24H27NO4S — CID 3252059

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CSCc3ccc(C)cc3)o2)cc1OC
InChIInChI=1S/C24H27NO4S/c1-17-4-6-19(7-5-17)15-30-16-20-9-11-22(29-20)24(26)25-13-12-18-8-10-21(27-2)23(14-18)28-3/h4-11,14H,12-13,15-16H2,1-3H3,(H,25,26)
InChIKeyBQHCKOVJOSGULT-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.01
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide (PubChem CID 3252059) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
PubChem CID3252059
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CSCc3ccc(C)cc3)o2)cc1OC
InChIInChI=1S/C24H27NO4S/c1-17-4-6-19(7-5-17)15-30-16-20-9-11-22(29-20)24(26)25-13-12-18-8-10-21(27-2)23(14-18)28-3/h4-11,14H,12-13,15-16H2,1-3H3,(H,25,26)
InChIKeyBQHCKOVJOSGULT-UHFFFAOYSA-N
XLogP5.01
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1200839
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414041
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175387
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
CID 21047070
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112994021
5-[(4-chlorophenyl)sulfonylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 4104667
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylfuran-2-carboxamide
CID 84575585
5-[(2-chlorophenyl)methylsulfanylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]furan-2-carboxamide
CID 20968383
5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 3908956
5-[(4-butan-2-ylphenoxy)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 19450465
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 30464265
5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-[2-(3-methoxyphenyl)ethyl]furan-2-carboxamide
CID 21046091

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide (CID 3252059) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide is COc1ccc(CCNC(=O)c2ccc(CSCc3ccc(C)cc3)o2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
The InChIKey is BQHCKOVJOSGULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-17-4-6-19(7-5-17)15-30-16-20-9-11-22(29-20)24(26)25-13-12-18-8-10-21(27-2)23(14-18)28-3/h4-11,14H,12-13,15-16H2,1-3H3,(H,25,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 3252059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).