ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C23H19N5O4S — CID 92542079

IUPACethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1
InChIInChI=1S/C23H19N5O4S/c1-2-32-23(31)13-5-7-14(8-6-13)28-18(29)9-17(22(28)30)33-21-16(11-25)19(12-3-4-12)15(10-24)20(26)27-21/h5-8,12,17H,2-4,9H2,1H3,(H2,26,27)/t17-/m0/s1
InChIKeyUIPANAVZRQRZCK-KRWDZBQOSA-N
MW461.50 g/mol
LogP2.89
Rot. Bonds6

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

ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 92542079) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID92542079
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Nameethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1
InChIInChI=1S/C23H19N5O4S/c1-2-32-23(31)13-5-7-14(8-6-13)28-18(29)9-17(22(28)30)33-21-16(11-25)19(12-3-4-12)15(10-24)20(26)27-21/h5-8,12,17H,2-4,9H2,1H3,(H2,26,27)/t17-/m0/s1
InChIKeyUIPANAVZRQRZCK-KRWDZBQOSA-N
XLogP2.89
TPSA150.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile
CID 19057952
ethyl 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23861060
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172626
2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile
CID 99129698
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171897
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172285
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21173019
phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099981
[2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170832
phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170808
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366
2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 1022419

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 92542079) is ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is UIPANAVZRQRZCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-2-32-23(31)13-5-7-14(8-6-13)28-18(29)9-17(22(28)30)33-21-16(11-25)19(12-3-4-12)15(10-24)20(26)27-21/h5-8,12,17H,2-4,9H2,1H3,(H2,26,27)/t17-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 461.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 92542079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).