N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide

C21H21NO4S — CID 78851820

IUPACN-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2occc2CSc2ccccc2)c1OC
InChIInChI=1S/C21H21NO4S/c1-24-18-10-6-7-15(19(18)25-2)13-22-21(23)20-16(11-12-26-20)14-27-17-8-4-3-5-9-17/h3-12H,13-14H2,1-2H3,(H,22,23)
InChIKeyAVXQJMLKMOHKKB-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.52
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide (PubChem CID 78851820) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
PubChem CID78851820
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2occc2CSc2ccccc2)c1OC
InChIInChI=1S/C21H21NO4S/c1-24-18-10-6-7-15(19(18)25-2)13-22-21(23)20-16(11-12-26-20)14-27-17-8-4-3-5-9-17/h3-12H,13-14H2,1-2H3,(H,22,23)
InChIKeyAVXQJMLKMOHKKB-UHFFFAOYSA-N
XLogP4.52
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-hydroxybutyl)-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 111433757
N-[[3-(methylcarbamoyl)phenyl]methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78853234
N'-(2-methylpropanoyl)-3-(phenylsulfanylmethyl)furan-2-carbohydrazide
CID 78830024
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
N-[(2,3-dimethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 46590604
3-(phenylsulfanylmethyl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]furan-2-carboxamide
CID 60621795
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636
2,3-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912335
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389102
4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542092
3-(phenylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)furan-2-carboxamide
CID 119512463

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide (CID 78851820) is N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide is COc1cccc(CNC(=O)c2occc2CSc2ccccc2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is AVXQJMLKMOHKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-24-18-10-6-7-15(19(18)25-2)13-22-21(23)20-16(11-12-26-20)14-27-17-8-4-3-5-9-17/h3-12H,13-14H2,1-2H3,(H,22,23).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 78851820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).