4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid

C22H19N3O5S — CID 23998139

IUPAC4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid
SMILESCCC(Sc1nc(-c2ccco2)c(-c2ccco2)[nH]1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19N3O5S/c1-2-17(20(26)23-14-9-7-13(8-10-14)21(27)28)31-22-24-18(15-5-3-11-29-15)19(25-22)16-6-4-12-30-16/h3-12,17H,2H2,1H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeySPYSCFJYFKYOCM-UHFFFAOYSA-N
MW437.48 g/mol
LogP5.14
Rot. Bonds8

About 4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid

4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid (PubChem CID 23998139) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid
PubChem CID23998139
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid
SMILESCCC(Sc1nc(-c2ccco2)c(-c2ccco2)[nH]1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19N3O5S/c1-2-17(20(26)23-14-9-7-13(8-10-14)21(27)28)31-22-24-18(15-5-3-11-29-15)19(25-22)16-6-4-12-30-16/h3-12,17H,2H2,1H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeySPYSCFJYFKYOCM-UHFFFAOYSA-N
XLogP5.14
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid with MolForge

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Related Compounds

4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
CID 23998325
2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)butanamide
CID 23743126
2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 23830254
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 23772265
2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one
CID 23773390
4-[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]benzoic acid
CID 86202893
4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23942557
4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid
CID 23970288
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
CID 1260086
3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23775116
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-pyridin-3-ylbutanamide
CID 23886331
N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide
CID 23970318

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid?
The IUPAC name of 4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid (CID 23998139) is 4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid is CCC(Sc1nc(-c2ccco2)c(-c2ccco2)[nH]1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid?
The InChIKey is SPYSCFJYFKYOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-2-17(20(26)23-14-9-7-13(8-10-14)21(27)28)31-22-24-18(15-5-3-11-29-15)19(25-22)16-6-4-12-30-16/h3-12,17H,2H2,1H3,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid?
4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid has a molecular weight of 437.48 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid is sourced from PubChem (CID 23998139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).