(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide

C19H17FN2O2S — CID 2240847

IUPAC(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide
SMILESCCOc1cc(/C=C(/C#N)C(N)=S)ccc1OCc1ccccc1F
InChIInChI=1S/C19H17FN2O2S/c1-2-23-18-10-13(9-15(11-21)19(22)25)7-8-17(18)24-12-14-5-3-4-6-16(14)20/h3-10H,2,12H2,1H3,(H2,22,25)/b15-9-
InChIKeyQGKFYHNOPKPWMW-DHDCSXOGSA-N
MW356.42 g/mol
LogP4.00
Rot. Bonds7

About (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide

(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide (PubChem CID 2240847) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide
PubChem CID2240847
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC Name(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide
SMILESCCOc1cc(/C=C(/C#N)C(N)=S)ccc1OCc1ccccc1F
InChIInChI=1S/C19H17FN2O2S/c1-2-23-18-10-13(9-15(11-21)19(22)25)7-8-17(18)24-12-14-5-3-4-6-16(14)20/h3-10H,2,12H2,1H3,(H2,22,25)/b15-9-
InChIKeyQGKFYHNOPKPWMW-DHDCSXOGSA-N
XLogP4.00
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 17278171
(E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44807292
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126257026
2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide
CID 3511020
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
CID 6154363
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 75460214
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 22682602
2-acetamido-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768172
(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236741
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide (CID 2240847) is (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide is CCOc1cc(/C=C(/C#N)C(N)=S)ccc1OCc1ccccc1F.
What is the InChIKey of (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide?
The InChIKey is QGKFYHNOPKPWMW-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c1-2-23-18-10-13(9-15(11-21)19(22)25)7-8-17(18)24-12-14-5-3-4-6-16(14)20/h3-10H,2,12H2,1H3,(H2,22,25)/b15-9-.
What are the key properties of (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide?
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide has a molecular weight of 356.42 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide is sourced from PubChem (CID 2240847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).