3-(5-cyanothiophen-2-yl)prop-2-enoic acid

C8H5NO2S — CID 67935433

IUPAC3-(5-cyanothiophen-2-yl)prop-2-enoic acid
SMILESN#Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C8H5NO2S/c9-5-7-2-1-6(12-7)3-4-8(10)11/h1-4H,(H,10,11)
InChIKeyVNKRIQQJFLZDNR-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.72
Rot. Bonds2

About 3-(5-cyanothiophen-2-yl)prop-2-enoic acid

3-(5-cyanothiophen-2-yl)prop-2-enoic acid (PubChem CID 67935433) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is 3-(5-cyanothiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-cyanothiophen-2-yl)prop-2-enoic acid
PubChem CID67935433
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name3-(5-cyanothiophen-2-yl)prop-2-enoic acid
SMILESN#Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C8H5NO2S/c9-5-7-2-1-6(12-7)3-4-8(10)11/h1-4H,(H,10,11)
InChIKeyVNKRIQQJFLZDNR-UHFFFAOYSA-N
XLogP1.72
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 89291959
CID 89291959
3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76979835
(E)-3-[5-(4-iodophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43154002
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
(E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43331633
(E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 94231025
(E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid
CID 176936589
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate
CID 162911537
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
(E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231033
5-[5-(5-cyanothiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 11500375

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyanothiophen-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-cyanothiophen-2-yl)prop-2-enoic acid (CID 67935433) is 3-(5-cyanothiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-cyanothiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-cyanothiophen-2-yl)prop-2-enoic acid is N#Cc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-(5-cyanothiophen-2-yl)prop-2-enoic acid?
The InChIKey is VNKRIQQJFLZDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c9-5-7-2-1-6(12-7)3-4-8(10)11/h1-4H,(H,10,11).
What are the key properties of 3-(5-cyanothiophen-2-yl)prop-2-enoic acid?
3-(5-cyanothiophen-2-yl)prop-2-enoic acid has a molecular weight of 179.20 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyanothiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 67935433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).