2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid

C22H26N2O2S — CID 90269034

IUPAC2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCN(CCCC)c1ccc(-c2ccc(C=C(C#N)C(=O)O)s2)cc1
InChIInChI=1S/C22H26N2O2S/c1-3-5-13-24(14-6-4-2)19-9-7-17(8-10-19)21-12-11-20(27-21)15-18(16-23)22(25)26/h7-12,15H,3-6,13-14H2,1-2H3,(H,25,26)
InChIKeyBKGSUXFNISRUCD-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.81
Rot. Bonds10

About 2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid

2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 90269034) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID90269034
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCN(CCCC)c1ccc(-c2ccc(C=C(C#N)C(=O)O)s2)cc1
InChIInChI=1S/C22H26N2O2S/c1-3-5-13-24(14-6-4-2)19-9-7-17(8-10-19)21-12-11-20(27-21)15-18(16-23)22(25)26/h7-12,15H,3-6,13-14H2,1-2H3,(H,25,26)
InChIKeyBKGSUXFNISRUCD-UHFFFAOYSA-N
XLogP5.81
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(e)-2-Cyano-3-(5'-(4-(diphenylamino)phenyl)-[2,2'-bithiophen]-5-yl)acrylic acid
CID 57578199
4H-Thieno(3,2-b)(1)benzazepine-4-propanamine, N,N-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445639
2-Cyano-3-(5-(4-(diphenylamino)phenyl)thiophen-2-yl)acrylic acid
CID 24179388
methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate
CID 155516280
(e)-2-Cyano-3-(5-((e)-4-(diphenylamino)styryl)thiophen-2-yl)acrylic acid
CID 11583201
3-{5-[4-(Diphenylamino)styryl]thiophen-2-yl}-2-cyanoacrylic acid
CID 73019309
2Cyano-3-[5-[4-(diphenylamino)phenyl]-2-thienyl]-propenoic acid
CID 74218388
(E)-2-cyano-3-[5-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 101847859
3-(6-(5-(3-(tert-butoxy)-2-cyano-3-oxoprop-1-en-1-yl)thiophen-2-yl)-3,4-dihydroquinolin-1(2H)-yl)propanoic acid
CID 135391220
2-Cyano-3-(5-(1-(3-methoxy-3-oxopropyl)-1,2,3,4-tetrahydroquinolin-6-yl)thiophen-2-yl)acrylic acid
CID 135391222
(Z)-2-cyano-3-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,3,5,6-tetrafluorophenyl]prop-2-enoic acid
CID 57553069
(Z)-3-[2-[(E)-2-[4-(dibutylamino)-3-fluorophenyl]ethenyl]thieno[3,2-b]thiophen-5-yl]-2-isocyanoprop-2-enoic acid
CID 57553070

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 90269034) is 2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid is CCCCN(CCCC)c1ccc(-c2ccc(C=C(C#N)C(=O)O)s2)cc1.
What is the InChIKey of 2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is BKGSUXFNISRUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-3-5-13-24(14-6-4-2)19-9-7-17(8-10-19)21-12-11-20(27-21)15-18(16-23)22(25)26/h7-12,15H,3-6,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid?
2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 382.53 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 90269034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).