(E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid

C17H18ClNO2S — CID 83951124

IUPAC(E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C(\C(=O)O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H18ClNO2S/c1-3-19(4-2)13-7-5-12(6-8-13)11-14(17(20)21)15-9-10-16(18)22-15/h5-11H,3-4H2,1-2H3,(H,20,21)/b14-11-
InChIKeyCZXQITFMWJDTLM-KAMYIIQDSA-N
MW335.86 g/mol
LogP4.87
Rot. Bonds6

About (E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid

(E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid (PubChem CID 83951124) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
PubChem CID83951124
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C(\C(=O)O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H18ClNO2S/c1-3-19(4-2)13-7-5-12(6-8-13)11-14(17(20)21)15-9-10-16(18)22-15/h5-11H,3-4H2,1-2H3,(H,20,21)/b14-11-
InChIKeyCZXQITFMWJDTLM-KAMYIIQDSA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
CID 83954336
(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
CID 83951117
(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid
CID 5381011
(E)-3-(4-chloro-3-nitrophenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
CID 112721134
(Z)-3-[4-(diethylamino)phenyl]-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83951109
2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid
CID 83951103
(E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555091
(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid
CID 82048795
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline
CID 134920855
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
CID 110836897

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid (CID 83951124) is (E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid is CCN(CC)c1ccc(/C=C(\C(=O)O)c2ccc(Cl)s2)cc1.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The InChIKey is CZXQITFMWJDTLM-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c1-3-19(4-2)13-7-5-12(6-8-13)11-14(17(20)21)15-9-10-16(18)22-15/h5-11H,3-4H2,1-2H3,(H,20,21)/b14-11-.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
(E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid has a molecular weight of 335.86 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 83951124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).