2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid

C16H11NO5S — CID 4159163

IUPAC2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(C#N)C(=O)O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C16H11NO5S/c1-21-13-8-10(7-11(9-17)15(18)19)4-5-12(13)22-16(20)14-3-2-6-23-14/h2-8H,1H3,(H,18,19)
InChIKeyIDZUXWSPHYFHGB-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.97
Rot. Bonds5

About 2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid

2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid (PubChem CID 4159163) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
PubChem CID4159163
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(C#N)C(=O)O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C16H11NO5S/c1-21-13-8-10(7-11(9-17)15(18)19)4-5-12(13)22-16(20)14-3-2-6-23-14/h2-8H,1H3,(H,18,19)
InChIKeyIDZUXWSPHYFHGB-UHFFFAOYSA-N
XLogP2.97
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.97
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847
[4-[(E)-2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2688492
[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6172571
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19210482
[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 60528913
(Z)-2-cyano-3-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 56777674
[4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2429951
[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 170911310
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
[4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 24582838
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid (CID 4159163) is 2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid is COc1cc(C=C(C#N)C(=O)O)ccc1OC(=O)c1cccs1.
What is the InChIKey of 2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid?
The InChIKey is IDZUXWSPHYFHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5S/c1-21-13-8-10(7-11(9-17)15(18)19)4-5-12(13)22-16(20)14-3-2-6-23-14/h2-8H,1H3,(H,18,19).
What are the key properties of 2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid?
2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid has a molecular weight of 329.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 4159163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).