(Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid

C21H14F3NO3S — CID 58631824

IUPAC(Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1)NC(=O)c1ccccc1
InChIInChI=1S/C21H14F3NO3S/c22-21(23,24)18-16(13-7-3-1-4-8-13)11-15(29-18)12-17(20(27)28)25-19(26)14-9-5-2-6-10-14/h1-12H,(H,25,26)(H,27,28)/b17-12-
InChIKeyIVXSBJAKDHWUJG-ATVHPVEESA-N
MW417.41 g/mol
LogP5.29
Rot. Bonds5

About (Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid

(Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 58631824) has the molecular formula C21H14F3NO3S and a molecular weight of 417.41 g/mol. Its IUPAC name is (Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID58631824
Molecular FormulaC21H14F3NO3S
Molecular Weight417.41 g/mol
Exact Mass417.06
IUPAC Name(Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1)NC(=O)c1ccccc1
InChIInChI=1S/C21H14F3NO3S/c22-21(23,24)18-16(13-7-3-1-4-8-13)11-15(29-18)12-17(20(27)28)25-19(26)14-9-5-2-6-10-14/h1-12H,(H,25,26)(H,27,28)/b17-12-
InChIKeyIVXSBJAKDHWUJG-ATVHPVEESA-N
XLogP5.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid
CID 6209940
N-[(E)-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]acetamide
CID 143524395
(Z)-2-benzamido-3-(2-hydroxy-3-phenylphenyl)prop-2-enoic acid
CID 58631482
(Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid
CID 141167082
(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 22148491
(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148183
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid
CID 58631970
(E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 22148145
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
(E)-2-benzamido-3-[4-(2-chlorophenyl)phenyl]prop-2-enoic acid
CID 22148158
(E)-2-benzamidobut-2-enoic acid
CID 15472529

Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid (CID 58631824) is (Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C(=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1)NC(=O)c1ccccc1.
What is the InChIKey of (Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is IVXSBJAKDHWUJG-ATVHPVEESA-N. The full InChI is InChI=1S/C21H14F3NO3S/c22-21(23,24)18-16(13-7-3-1-4-8-13)11-15(29-18)12-17(20(27)28)25-19(26)14-9-5-2-6-10-14/h1-12H,(H,25,26)(H,27,28)/b17-12-.
What are the key properties of (Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid?
(Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 417.41 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 58631824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).