4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid

C15H9NO3S — CID 71878359

IUPAC4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid
SMILESN#Cc1cccc(C=CC(=O)c2csc(C(=O)O)c2)c1
InChIInChI=1S/C15H9NO3S/c16-8-11-3-1-2-10(6-11)4-5-13(17)12-7-14(15(18)19)20-9-12/h1-7,9H,(H,18,19)
InChIKeyZRNDBYAWZBZIFL-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.21
Rot. Bonds4

About 4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid

4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid (PubChem CID 71878359) has the molecular formula C15H9NO3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid
PubChem CID71878359
Molecular FormulaC15H9NO3S
Molecular Weight283.31 g/mol
Exact Mass283.03
IUPAC Name4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid
SMILESN#Cc1cccc(C=CC(=O)c2csc(C(=O)O)c2)c1
InChIInChI=1S/C15H9NO3S/c16-8-11-3-1-2-10(6-11)4-5-13(17)12-7-14(15(18)19)20-9-12/h1-7,9H,(H,18,19)
InChIKeyZRNDBYAWZBZIFL-UHFFFAOYSA-N
XLogP3.21
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 25468290
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
CID 52643763
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid
CID 71878360
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 52643102
3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
CID 52643746

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid (CID 71878359) is 4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid is N#Cc1cccc(C=CC(=O)c2csc(C(=O)O)c2)c1.
What is the InChIKey of 4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid?
The InChIKey is ZRNDBYAWZBZIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO3S/c16-8-11-3-1-2-10(6-11)4-5-13(17)12-7-14(15(18)19)20-9-12/h1-7,9H,(H,18,19).
What are the key properties of 4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid?
4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid has a molecular weight of 283.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 71878359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).