(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide

C18H12BrN5O2S — CID 126282681

IUPAC(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide
SMILESCc1ccnc(Sc2oc(/C=C(\C#N)C(=O)Nc3cccnc3)cc2Br)n1
InChIInChI=1S/C18H12BrN5O2S/c1-11-4-6-22-18(23-11)27-17-15(19)8-14(26-17)7-12(9-20)16(25)24-13-3-2-5-21-10-13/h2-8,10H,1H3,(H,24,25)/b12-7+
InChIKeySDIDSDNDKMNGBV-KPKJPENVSA-N
MW442.30 g/mol
LogP4.23
Rot. Bonds5

About (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide

(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide (PubChem CID 126282681) has the molecular formula C18H12BrN5O2S and a molecular weight of 442.30 g/mol. Its IUPAC name is (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide
PubChem CID126282681
Molecular FormulaC18H12BrN5O2S
Molecular Weight442.30 g/mol
Exact Mass440.99
IUPAC Name(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide
SMILESCc1ccnc(Sc2oc(/C=C(\C#N)C(=O)Nc3cccnc3)cc2Br)n1
InChIInChI=1S/C18H12BrN5O2S/c1-11-4-6-22-18(23-11)27-17-15(19)8-14(26-17)7-12(9-20)16(25)24-13-3-2-5-21-10-13/h2-8,10H,1H3,(H,24,25)/b12-7+
InChIKeySDIDSDNDKMNGBV-KPKJPENVSA-N
XLogP4.23
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 54.23
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126279256
(E)-2-cyano-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 126152982
(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126002897
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 71437858
(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide
CID 1244611
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 112979270
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide
CID 112979254
(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 126006228
(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 1285572
3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4653091
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 19574846
2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide
CID 3645175

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide (CID 126282681) is (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide is Cc1ccnc(Sc2oc(/C=C(\C#N)C(=O)Nc3cccnc3)cc2Br)n1.
What is the InChIKey of (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide?
The InChIKey is SDIDSDNDKMNGBV-KPKJPENVSA-N. The full InChI is InChI=1S/C18H12BrN5O2S/c1-11-4-6-22-18(23-11)27-17-15(19)8-14(26-17)7-12(9-20)16(25)24-13-3-2-5-21-10-13/h2-8,10H,1H3,(H,24,25)/b12-7+.
What are the key properties of (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide?
(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide has a molecular weight of 442.30 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 126282681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).