(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H12F3NO3S — CID 106217915

IUPAC(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NC2(C(F)(F)F)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H12F3NO3S/c1-7-6-9(21-8(7)2-3-10(18)19)11(20)17-12(4-5-12)13(14,15)16/h2-3,6H,4-5H2,1H3,(H,17,20)(H,18,19)/b3-2+
InChIKeyHHKWLUWABZHEPJ-NSCUHMNNSA-N
MW319.30 g/mol
LogP2.98
Rot. Bonds4

About (E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 106217915) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is (E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID106217915
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NC2(C(F)(F)F)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H12F3NO3S/c1-7-6-9(21-8(7)2-3-10(18)19)11(20)17-12(4-5-12)13(14,15)16/h2-3,6H,4-5H2,1H3,(H,17,20)(H,18,19)/b3-2+
InChIKeyHHKWLUWABZHEPJ-NSCUHMNNSA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.98
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)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 106217915) is (E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)NC2(C(F)(F)F)CC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is HHKWLUWABZHEPJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c1-7-6-9(21-8(7)2-3-10(18)19)11(20)17-12(4-5-12)13(14,15)16/h2-3,6H,4-5H2,1H3,(H,17,20)(H,18,19)/b3-2+.
What are the key properties of (E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 319.30 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 106217915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).