(E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C13H10ClNO4S — CID 106689553

IUPAC(E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CNC(=O)c2ccoc2Cl)s1
InChIInChI=1S/C13H10ClNO4S/c14-12-10(5-6-19-12)13(18)15-7-9-2-1-8(20-9)3-4-11(16)17/h1-6H,7H2,(H,15,18)(H,16,17)/b4-3+
InChIKeyGJRHLAVVLVCSHA-ONEGZZNKSA-N
MW311.75 g/mol
LogP3.02
Rot. Bonds5

About (E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 106689553) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is (E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID106689553
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name(E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CNC(=O)c2ccoc2Cl)s1
InChIInChI=1S/C13H10ClNO4S/c14-12-10(5-6-19-12)13(18)15-7-9-2-1-8(20-9)3-4-11(16)17/h1-6H,7H2,(H,15,18)(H,16,17)/b4-3+
InChIKeyGJRHLAVVLVCSHA-ONEGZZNKSA-N
XLogP3.02
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 53.02
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-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 106689553) is (E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CNC(=O)c2ccoc2Cl)s1.
What is the InChIKey of (E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is GJRHLAVVLVCSHA-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c14-12-10(5-6-19-12)13(18)15-7-9-2-1-8(20-9)3-4-11(16)17/h1-6H,7H2,(H,15,18)(H,16,17)/b4-3+.
What are the key properties of (E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 311.75 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 106689553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).