(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C18H15N5O3S — CID 2415440

IUPAC(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)C(=O)N1CCCC1
InChIInChI=1S/C18H15N5O3S/c19-12-14(17(24)22-8-1-2-9-22)10-13-4-5-16(15(11-13)23(25)26)27-18-20-6-3-7-21-18/h3-7,10-11H,1-2,8-9H2/b14-10+
InChIKeyFOEIDYAYLLDMSE-GXDHUFHOSA-N
MW381.42 g/mol
LogP3.07
Rot. Bonds5

About (E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 2415440) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is (E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID2415440
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)C(=O)N1CCCC1
InChIInChI=1S/C18H15N5O3S/c19-12-14(17(24)22-8-1-2-9-22)10-13-4-5-16(15(11-13)23(25)26)27-18-20-6-3-7-21-18/h3-7,10-11H,1-2,8-9H2/b14-10+
InChIKeyFOEIDYAYLLDMSE-GXDHUFHOSA-N
XLogP3.07
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 6138412
(2E)-2-[(5Z)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 75409748
(Z)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enenitrile
CID 98395285
ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21381251
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236
2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide
CID 3552643
(E)-N-morpholin-4-yl-1-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methanimine
CID 6904910
(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
CID 126149204
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate
CID 4787110
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 2415440) is (E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)C(=O)N1CCCC1.
What is the InChIKey of (E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is FOEIDYAYLLDMSE-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H15N5O3S/c19-12-14(17(24)22-8-1-2-9-22)10-13-4-5-16(15(11-13)23(25)26)27-18-20-6-3-7-21-18/h3-7,10-11H,1-2,8-9H2/b14-10+.
What are the key properties of (E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 381.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2415440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).