(2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid

C12H9NO2S — CID 19772826

IUPAC(2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid
SMILESN#C/C(=C\C=C\C=C\c1ccsc1)C(=O)O
InChIInChI=1S/C12H9NO2S/c13-8-11(12(14)15)5-3-1-2-4-10-6-7-16-9-10/h1-7,9H,(H,14,15)/b3-1+,4-2+,11-5+
InChIKeyJZUQGJCVBLZIAO-XCVFLYMDSA-N
MW231.28 g/mol
LogP2.85
Rot. Bonds4

About (2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid

(2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid (PubChem CID 19772826) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is (2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid
PubChem CID19772826
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name(2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid
SMILESN#C/C(=C\C=C\C=C\c1ccsc1)C(=O)O
InChIInChI=1S/C12H9NO2S/c13-8-11(12(14)15)5-3-1-2-4-10-6-7-16-9-10/h1-7,9H,(H,14,15)/b3-1+,4-2+,11-5+
InChIKeyJZUQGJCVBLZIAO-XCVFLYMDSA-N
XLogP2.85
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid
CID 19772771
(2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid
CID 19772746
(2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid
CID 19772780
(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid
CID 18436648
(E)-4-thiophen-3-ylbut-3-enoic acid
CID 23369401
2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid
CID 54407635
(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
CID 88857698
methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate
CID 19020191
5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
CID 54015737
(2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid
CID 19772717
(2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid
CID 177444686
(2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid
CID 143983116

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid (CID 19772826) is (2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid is N#C/C(=C\C=C\C=C\c1ccsc1)C(=O)O.
What is the InChIKey of (2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid?
The InChIKey is JZUQGJCVBLZIAO-XCVFLYMDSA-N. The full InChI is InChI=1S/C12H9NO2S/c13-8-11(12(14)15)5-3-1-2-4-10-6-7-16-9-10/h1-7,9H,(H,14,15)/b3-1+,4-2+,11-5+.
What are the key properties of (2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid?
(2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid has a molecular weight of 231.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid is sourced from PubChem (CID 19772826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).