2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide

C23H19N5O4S — CID 23830332

IUPAC2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
SMILESCCC(Sc1nc(N)c(C#N)c(-c2ccco2)c1C#N)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19N5O4S/c1-2-19(22(29)27-13-5-6-16-18(10-13)32-9-8-31-16)33-23-15(12-25)20(17-4-3-7-30-17)14(11-24)21(26)28-23/h3-7,10,19H,2,8-9H2,1H3,(H2,26,28)(H,27,29)
InChIKeyWIOKFYFWSYBPNJ-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.95
Rot. Bonds6

About 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide

2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide (PubChem CID 23830332) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
PubChem CID23830332
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
SMILESCCC(Sc1nc(N)c(C#N)c(-c2ccco2)c1C#N)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19N5O4S/c1-2-19(22(29)27-13-5-6-16-18(10-13)32-9-8-31-16)33-23-15(12-25)20(17-4-3-7-30-17)14(11-24)21(26)28-23/h3-7,10,19H,2,8-9H2,1H3,(H2,26,28)(H,27,29)
InChIKeyWIOKFYFWSYBPNJ-UHFFFAOYSA-N
XLogP3.95
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23942614
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 23970568
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)propanamide
CID 23858814
N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]propanamide
CID 25034825
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 23970545
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)butanamide
CID 23942432
N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
CID 23970396
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide
CID 23886461
2-amino-6-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)pyridine-3,5-dicarbonitrile
CID 23971448
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-methyl-2-pyridinyl)butanamide
CID 23743206
(2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 125117590

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide (CID 23830332) is 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide is CCC(Sc1nc(N)c(C#N)c(-c2ccco2)c1C#N)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The InChIKey is WIOKFYFWSYBPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-2-19(22(29)27-13-5-6-16-18(10-13)32-9-8-31-16)33-23-15(12-25)20(17-4-3-7-30-17)14(11-24)21(26)28-23/h3-7,10,19H,2,8-9H2,1H3,(H2,26,28)(H,27,29).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide has a molecular weight of 461.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide is sourced from PubChem (CID 23830332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).