2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid

C17H13NO4S — CID 94591978

IUPAC2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1ccsc1C(=O)/C(C#N)=C/c1ccccc1OCC(=O)O
InChIInChI=1S/C17H13NO4S/c1-11-6-7-23-17(11)16(21)13(9-18)8-12-4-2-3-5-14(12)22-10-15(19)20/h2-8H,10H2,1H3,(H,19,20)/b13-8+
InChIKeyBKZKVKQQLWLABW-MDWZMJQESA-N
MW327.36 g/mol
LogP3.31
Rot. Bonds6

About 2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 94591978) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID94591978
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1ccsc1C(=O)/C(C#N)=C/c1ccccc1OCC(=O)O
InChIInChI=1S/C17H13NO4S/c1-11-6-7-23-17(11)16(21)13(9-18)8-12-4-2-3-5-14(12)22-10-15(19)20/h2-8H,10H2,1H3,(H,19,20)/b13-8+
InChIKeyBKZKVKQQLWLABW-MDWZMJQESA-N
XLogP3.31
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 97433503
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 56809771
2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 171156894
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 4772523
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
methyl 2-[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 71669942
(E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47241717
(Z)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47046384
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985683
ethyl 2-[2-[(Z)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 11947703

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 94591978) is 2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid is Cc1ccsc1C(=O)/C(C#N)=C/c1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is BKZKVKQQLWLABW-MDWZMJQESA-N. The full InChI is InChI=1S/C17H13NO4S/c1-11-6-7-23-17(11)16(21)13(9-18)8-12-4-2-3-5-14(12)22-10-15(19)20/h2-8H,10H2,1H3,(H,19,20)/b13-8+.
What are the key properties of 2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 327.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 94591978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).