phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C30H19N5O6S — CID 21170808

IUPACphenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESN#Cc1c(N)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)c(C#N)c1-c1ccco1
InChIInChI=1S/C30H19N5O6S/c31-14-20-26(23-7-4-12-40-23)21(15-32)28(34-27(20)33)42-24-13-25(37)35(29(24)38)19-10-8-18(9-11-19)30(39)41-16-22(36)17-5-2-1-3-6-17/h1-12,24H,13,16H2,(H2,33,34)
InChIKeyOSLLMJFBQMSBFK-UHFFFAOYSA-N
MW577.58 g/mol
LogP4.13
Rot. Bonds8

About phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21170808) has the molecular formula C30H19N5O6S and a molecular weight of 577.58 g/mol. Its IUPAC name is phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namephenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21170808
Molecular FormulaC30H19N5O6S
Molecular Weight577.58 g/mol
Exact Mass577.11
IUPAC Namephenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESN#Cc1c(N)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)c(C#N)c1-c1ccco1
InChIInChI=1S/C30H19N5O6S/c31-14-20-26(23-7-4-12-40-23)21(15-32)28(34-27(20)33)42-24-13-25(37)35(29(24)38)19-10-8-18(9-11-19)30(39)41-16-22(36)17-5-2-1-3-6-17/h1-12,24H,13,16H2,(H2,33,34)
InChIKeyOSLLMJFBQMSBFK-UHFFFAOYSA-N
XLogP4.13
TPSA180.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21170808) is phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1c(N)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)c(C#N)c1-c1ccco1.
What is the InChIKey of phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is OSLLMJFBQMSBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N5O6S/c31-14-20-26(23-7-4-12-40-23)21(15-32)28(34-27(20)33)42-24-13-25(37)35(29(24)38)19-10-8-18(9-11-19)30(39)41-16-22(36)17-5-2-1-3-6-17/h1-12,24H,13,16H2,(H2,33,34).
What are the key properties of phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 577.58 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21170808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).