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

C14H9F2NO3S — CID 76906313

IUPAC3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)Nc2cc(F)cc(F)c2)s1
InChIInChI=1S/C14H9F2NO3S/c15-8-5-9(16)7-10(6-8)17-14(20)12-3-1-11(21-12)2-4-13(18)19/h1-7H,(H,17,20)(H,18,19)
InChIKeyIGQIFBAQXVPGTJ-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.38
Rot. Bonds4

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

3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76906313) has the molecular formula C14H9F2NO3S and a molecular weight of 309.29 g/mol. Its IUPAC name is 3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76906313
Molecular FormulaC14H9F2NO3S
Molecular Weight309.29 g/mol
Exact Mass309.03
IUPAC Name3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)Nc2cc(F)cc(F)c2)s1
InChIInChI=1S/C14H9F2NO3S/c15-8-5-9(16)7-10(6-8)17-14(20)12-3-1-11(21-12)2-4-13(18)19/h1-7H,(H,17,20)(H,18,19)
InChIKeyIGQIFBAQXVPGTJ-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.38
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 3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76906313) is 3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=O)Nc2cc(F)cc(F)c2)s1.
What is the InChIKey of 3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is IGQIFBAQXVPGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO3S/c15-8-5-9(16)7-10(6-8)17-14(20)12-3-1-11(21-12)2-4-13(18)19/h1-7H,(H,17,20)(H,18,19).
What are the key properties of 3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 309.29 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76906313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).