(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide

C19H17N3O4S — CID 6154363

IUPAC(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
SMILESCCOc1cc(/C=C(\C#N)C(N)=S)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O4S/c1-2-25-18-10-14(9-15(11-20)19(21)27)5-8-17(18)26-12-13-3-6-16(7-4-13)22(23)24/h3-10H,2,12H2,1H3,(H2,21,27)/b15-9+
InChIKeyRKDSKFUAWFGEKV-OQLLNIDSSA-N
MW383.43 g/mol
LogP3.77
Rot. Bonds8

About (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide

(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide (PubChem CID 6154363) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
PubChem CID6154363
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
SMILESCCOc1cc(/C=C(\C#N)C(N)=S)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O4S/c1-2-25-18-10-14(9-15(11-20)19(21)27)5-8-17(18)26-12-13-3-6-16(7-4-13)22(23)24/h3-10H,2,12H2,1H3,(H2,21,27)/b15-9+
InChIKeyRKDSKFUAWFGEKV-OQLLNIDSSA-N
XLogP3.77
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 23860977
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 50871791
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083
2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 9185113
2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 4224032
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide
CID 2240847
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide
CID 3511020

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide (CID 6154363) is (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide is CCOc1cc(/C=C(\C#N)C(N)=S)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide?
The InChIKey is RKDSKFUAWFGEKV-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-2-25-18-10-14(9-15(11-20)19(21)27)5-8-17(18)26-12-13-3-6-16(7-4-13)22(23)24/h3-10H,2,12H2,1H3,(H2,21,27)/b15-9+.
What are the key properties of (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide?
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide has a molecular weight of 383.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide is sourced from PubChem (CID 6154363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).