2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C19H16N4O4S2 — CID 171332536

IUPAC2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCC(C)S(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(-c3ccccc3)o2)n1
InChIInChI=1S/C19H16N4O4S2/c1-12(2)29(25,26)19-22-18(28-23-19)21-17(24)14(11-20)10-15-8-9-16(27-15)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,21,22,23,24)
InChIKeyYQDNKHDOEBPHJN-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.53
Rot. Bonds6

About 2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171332536) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID171332536
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC Name2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCC(C)S(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(-c3ccccc3)o2)n1
InChIInChI=1S/C19H16N4O4S2/c1-12(2)29(25,26)19-22-18(28-23-19)21-17(24)14(11-20)10-15-8-9-16(27-15)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,21,22,23,24)
InChIKeyYQDNKHDOEBPHJN-UHFFFAOYSA-N
XLogP3.53
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170912000
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332321
(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170910472
(Z)-3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910482
(Z)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916986
ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 170910171
methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 171331777
(E)-2-cyano-N-(2-ethylphenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863339
(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917583
(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911223
(Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911451
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916278

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171332536) is 2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CC(C)S(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(-c3ccccc3)o2)n1.
What is the InChIKey of 2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is YQDNKHDOEBPHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c1-12(2)29(25,26)19-22-18(28-23-19)21-17(24)14(11-20)10-15-8-9-16(27-15)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,21,22,23,24).
What are the key properties of 2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 428.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171332536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).