3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide

C20H15Cl2N3O3S — CID 23775116

IUPAC3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
SMILESO=C(CCSc1nc(-c2ccco2)c(-c2ccco2)[nH]1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2N3O3S/c21-13-6-5-12(11-14(13)22)23-17(26)7-10-29-20-24-18(15-3-1-8-27-15)19(25-20)16-4-2-9-28-16/h1-6,8-9,11H,7,10H2,(H,23,26)(H,24,25)
InChIKeyGTWTWKJUSFTKDF-UHFFFAOYSA-N
MW448.33 g/mol
LogP6.36
Rot. Bonds7

About 3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide

3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide (PubChem CID 23775116) has the molecular formula C20H15Cl2N3O3S and a molecular weight of 448.33 g/mol. Its IUPAC name is 3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
PubChem CID23775116
Molecular FormulaC20H15Cl2N3O3S
Molecular Weight448.33 g/mol
Exact Mass447.02
IUPAC Name3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
SMILESO=C(CCSc1nc(-c2ccco2)c(-c2ccco2)[nH]1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2N3O3S/c21-13-6-5-12(11-14(13)22)23-17(26)7-10-29-20-24-18(15-3-1-8-27-15)19(25-20)16-4-2-9-28-16/h1-6,8-9,11H,7,10H2,(H,23,26)(H,24,25)
InChIKeyGTWTWKJUSFTKDF-UHFFFAOYSA-N
XLogP6.36
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 25038151
3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 23832941
N-(3,4-dichlorophenyl)-3-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 23861651
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23861404
N-(3,4-dichlorophenyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 36654595
2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)butanamide
CID 23743126
N-(4-chlorophenyl)-3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 655667
3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide
CID 23861371
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 6403909
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 23775094
4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
CID 23998325
4-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
CID 23804200

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide?
The IUPAC name of 3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide (CID 23775116) is 3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for 3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for 3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide is O=C(CCSc1nc(-c2ccco2)c(-c2ccco2)[nH]1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide?
The InChIKey is GTWTWKJUSFTKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3S/c21-13-6-5-12(11-14(13)22)23-17(26)7-10-29-20-24-18(15-3-1-8-27-15)19(25-20)16-4-2-9-28-16/h1-6,8-9,11H,7,10H2,(H,23,26)(H,24,25).
What are the key properties of 3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide?
3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide has a molecular weight of 448.33 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 23775116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).