(E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid

C20H13F2NO3S — CID 22148059

IUPAC(E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(-c2cccc(F)c2F)s1)NC(=O)c1ccccc1
InChIInChI=1S/C20H13F2NO3S/c21-15-8-4-7-14(18(15)22)17-10-9-13(27-17)11-16(20(25)26)23-19(24)12-5-2-1-3-6-12/h1-11H,(H,23,24)(H,25,26)/b16-11+
InChIKeySDAZABBPEWSLRJ-LFIBNONCSA-N
MW385.39 g/mol
LogP4.55
Rot. Bonds5

About (E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid

(E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 22148059) has the molecular formula C20H13F2NO3S and a molecular weight of 385.39 g/mol. Its IUPAC name is (E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID22148059
Molecular FormulaC20H13F2NO3S
Molecular Weight385.39 g/mol
Exact Mass385.06
IUPAC Name(E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(-c2cccc(F)c2F)s1)NC(=O)c1ccccc1
InChIInChI=1S/C20H13F2NO3S/c21-15-8-4-7-14(18(15)22)17-10-9-13(27-17)11-16(20(25)26)23-19(24)12-5-2-1-3-6-12/h1-11H,(H,23,24)(H,25,26)/b16-11+
InChIKeySDAZABBPEWSLRJ-LFIBNONCSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid (CID 22148059) is (E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(-c2cccc(F)c2F)s1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is SDAZABBPEWSLRJ-LFIBNONCSA-N. The full InChI is InChI=1S/C20H13F2NO3S/c21-15-8-4-7-14(18(15)22)17-10-9-13(27-17)11-16(20(25)26)23-19(24)12-5-2-1-3-6-12/h1-11H,(H,23,24)(H,25,26)/b16-11+.
What are the key properties of (E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
(E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 385.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[5-(2,3-difluorophenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 22148059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).