3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C19H16N4O4S3 — CID 171333596

IUPAC3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(SCc3ccccc3)o2)s1
InChIInChI=1S/C19H16N4O4S3/c1-2-30(25,26)19-23-22-18(29-19)21-17(24)14(11-20)10-15-8-9-16(27-15)28-12-13-6-4-3-5-7-13/h3-10H,2,12H2,1H3,(H,21,22,24)
InChIKeyKRWAAAFRSUNLAN-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.76
Rot. Bonds8

About 3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171333596) has the molecular formula C19H16N4O4S3 and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID171333596
Molecular FormulaC19H16N4O4S3
Molecular Weight460.56 g/mol
Exact Mass460.03
IUPAC Name3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(SCc3ccccc3)o2)s1
InChIInChI=1S/C19H16N4O4S3/c1-2-30(25,26)19-23-22-18(29-19)21-17(24)14(11-20)10-15-8-9-16(27-15)28-12-13-6-4-3-5-7-13/h3-10H,2,12H2,1H3,(H,21,22,24)
InChIKeyKRWAAAFRSUNLAN-UHFFFAOYSA-N
XLogP3.76
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910483
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 171332939
(Z)-3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910482
(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide
CID 46257307
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914100
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914452
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 171333578
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 171332886
(Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170918465
(Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170918463
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912814
2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332989

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171333596) is 3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(SCc3ccccc3)o2)s1.
What is the InChIKey of 3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is KRWAAAFRSUNLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S3/c1-2-30(25,26)19-23-22-18(29-19)21-17(24)14(11-20)10-15-8-9-16(27-15)28-12-13-6-4-3-5-7-13/h3-10H,2,12H2,1H3,(H,21,22,24).
What are the key properties of 3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 460.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).