[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate

C20H16N4O5S3 — CID 170912080

IUPAC[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESCC(C)S(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3cccs3)cc2)n1
InChIInChI=1S/C20H16N4O5S3/c1-12(2)32(27,28)20-23-19(31-24-20)22-17(25)14(11-21)10-13-5-7-15(8-6-13)29-18(26)16-4-3-9-30-16/h3-10,12H,1-2H3,(H,22,23,24,25)/b14-10-
InChIKeyHIEQNZVIFMFXFD-UVTDQMKNSA-N
MW488.57 g/mol
LogP3.55
Rot. Bonds7

About [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate

[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate (PubChem CID 170912080) has the molecular formula C20H16N4O5S3 and a molecular weight of 488.57 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate
PubChem CID170912080
Molecular FormulaC20H16N4O5S3
Molecular Weight488.57 g/mol
Exact Mass488.03
IUPAC Name[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESCC(C)S(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3cccs3)cc2)n1
InChIInChI=1S/C20H16N4O5S3/c1-12(2)32(27,28)20-23-19(31-24-20)22-17(25)14(11-21)10-13-5-7-15(8-6-13)29-18(26)16-4-3-9-30-16/h3-10,12H,1-2H3,(H,22,23,24,25)/b14-10-
InChIKeyHIEQNZVIFMFXFD-UVTDQMKNSA-N
XLogP3.55
TPSA139.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate with MolForge

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Related Compounds

[4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
CID 170918599
[4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 171332570
(Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170911536
2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332567
[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] benzoate
CID 170912325
[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate
CID 170912469
(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-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332344
2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332099
2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332536
[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
CID 170915918
2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 171332334

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate (CID 170912080) is [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate is CC(C)S(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3cccs3)cc2)n1.
What is the InChIKey of [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate?
The InChIKey is HIEQNZVIFMFXFD-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H16N4O5S3/c1-12(2)32(27,28)20-23-19(31-24-20)22-17(25)14(11-21)10-13-5-7-15(8-6-13)29-18(26)16-4-3-9-30-16/h3-10,12H,1-2H3,(H,22,23,24,25)/b14-10-.
What are the key properties of [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate?
[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 170912080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).