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

C13H9Cl2NO3S2 — CID 107965531

IUPAC(E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(CNC(=O)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C13H9Cl2NO3S2/c14-10-4-9(12(15)21-10)13(19)16-5-8-3-7(6-20-8)1-2-11(17)18/h1-4,6H,5H2,(H,16,19)(H,17,18)/b2-1+
InChIKeyIATAEFGZZWSZAP-OWOJBTEDSA-N
MW362.26 g/mol
LogP4.14
Rot. Bonds5

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

(E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 107965531) has the molecular formula C13H9Cl2NO3S2 and a molecular weight of 362.26 g/mol. Its IUPAC name is (E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID107965531
Molecular FormulaC13H9Cl2NO3S2
Molecular Weight362.26 g/mol
Exact Mass360.94
IUPAC Name(E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(CNC(=O)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C13H9Cl2NO3S2/c14-10-4-9(12(15)21-10)13(19)16-5-8-3-7(6-20-8)1-2-11(17)18/h1-4,6H,5H2,(H,16,19)(H,17,18)/b2-1+
InChIKeyIATAEFGZZWSZAP-OWOJBTEDSA-N
XLogP4.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid with MolForge

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Related Compounds

3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033763
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CID 77033956
3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033765
(E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 104639583
3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033590
3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033621
3-[5-[(4-methylpentanoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033893
3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77059672
3-[5-[[(5-chlorothiophene-2-carbonyl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76938209
3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 77033251
3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79159049
2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963931

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 107965531) is (E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1csc(CNC(=O)c2cc(Cl)sc2Cl)c1.
What is the InChIKey of (E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is IATAEFGZZWSZAP-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H9Cl2NO3S2/c14-10-4-9(12(15)21-10)13(19)16-5-8-3-7(6-20-8)1-2-11(17)18/h1-4,6H,5H2,(H,16,19)(H,17,18)/b2-1+.
What are the key properties of (E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 362.26 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 107965531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).