(E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C12H13F2NO4S — CID 107484816

IUPAC(E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N(CCO)CC(F)F)s1
InChIInChI=1S/C12H13F2NO4S/c13-10(14)7-15(5-6-16)12(19)9-3-1-8(20-9)2-4-11(17)18/h1-4,10,16H,5-7H2,(H,17,18)/b4-2+
InChIKeyHSBIZXSEBMAVBP-DUXPYHPUSA-N
MW305.30 g/mol
LogP1.55
Rot. Bonds7

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

(E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 107484816) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is (E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID107484816
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name(E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N(CCO)CC(F)F)s1
InChIInChI=1S/C12H13F2NO4S/c13-10(14)7-15(5-6-16)12(19)9-3-1-8(20-9)2-4-11(17)18/h1-4,10,16H,5-7H2,(H,17,18)/b4-2+
InChIKeyHSBIZXSEBMAVBP-DUXPYHPUSA-N
XLogP1.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 107484816) is (E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)N(CCO)CC(F)F)s1.
What is the InChIKey of (E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is HSBIZXSEBMAVBP-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c13-10(14)7-15(5-6-16)12(19)9-3-1-8(20-9)2-4-11(17)18/h1-4,10,16H,5-7H2,(H,17,18)/b4-2+.
What are the key properties of (E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 305.30 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 107484816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).