[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

C17H13NO5S — CID 2676847

IUPAC[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOC(=O)/C(C#N)=C\c1ccc(OC(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C17H13NO5S/c1-21-14-9-11(8-12(10-18)16(19)22-2)5-6-13(14)23-17(20)15-4-3-7-24-15/h3-9H,1-2H3/b12-8-
InChIKeyWYZUEUJIKUYADJ-WQLSENKSSA-N
MW343.36 g/mol
LogP3.06
Rot. Bonds5

About [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 2676847) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID2676847
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOC(=O)/C(C#N)=C\c1ccc(OC(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C17H13NO5S/c1-21-14-9-11(8-12(10-18)16(19)22-2)5-6-13(14)23-17(20)15-4-3-7-24-15/h3-9H,1-2H3/b12-8-
InChIKeyWYZUEUJIKUYADJ-WQLSENKSSA-N
XLogP3.06
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
CID 4159163
[4-[(E)-2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2688492
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19210482
[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6172571
[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 60528913
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
[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
[4-[(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 24582838
methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19221609

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 2676847) is [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is COC(=O)/C(C#N)=C\c1ccc(OC(=O)c2cccs2)c(OC)c1.
What is the InChIKey of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is WYZUEUJIKUYADJ-WQLSENKSSA-N. The full InChI is InChI=1S/C17H13NO5S/c1-21-14-9-11(8-12(10-18)16(19)22-2)5-6-13(14)23-17(20)15-4-3-7-24-15/h3-9H,1-2H3/b12-8-.
What are the key properties of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2676847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).