2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile

C25H20N6O3S — CID 58739664

IUPAC2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SC(C(=O)N2CCCC2)c2ccccc2)c(C#N)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H20N6O3S/c26-14-18-21(17-10-4-5-11-20(17)31(33)34)19(15-27)24(29-23(18)28)35-22(16-8-2-1-3-9-16)25(32)30-12-6-7-13-30/h1-5,8-11,22H,6-7,12-13H2,(H2,28,29)
InChIKeyRUOBGZNLMYYWFI-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.44
Rot. Bonds6

About 2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 58739664) has the molecular formula C25H20N6O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
PubChem CID58739664
Molecular FormulaC25H20N6O3S
Molecular Weight484.54 g/mol
Exact Mass484.13
IUPAC Name2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SC(C(=O)N2CCCC2)c2ccccc2)c(C#N)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H20N6O3S/c26-14-18-21(17-10-4-5-11-20(17)31(33)34)19(15-27)24(29-23(18)28)35-22(16-8-2-1-3-9-16)25(32)30-12-6-7-13-30/h1-5,8-11,22H,6-7,12-13H2,(H2,28,29)
InChIKeyRUOBGZNLMYYWFI-UHFFFAOYSA-N
XLogP4.44
TPSA149.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58739611
2-amino-4-(4-chlorophenyl)-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739468
(2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 94820256
4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile
CID 40657796
2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 58739814
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270242
methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate
CID 135980955
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270249
2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile
CID 2833656
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-benzyl-2-phenylacetamide
CID 58739847
2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739707
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7702372

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile (CID 58739664) is 2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SC(C(=O)N2CCCC2)c2ccccc2)c(C#N)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is RUOBGZNLMYYWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3S/c26-14-18-21(17-10-4-5-11-20(17)31(33)34)19(15-27)24(29-23(18)28)35-22(16-8-2-1-3-9-16)25(32)30-12-6-7-13-30/h1-5,8-11,22H,6-7,12-13H2,(H2,28,29).
What are the key properties of 2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 484.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).