(E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid

C13H11N3O3S — CID 102922646

IUPAC(E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1CNC(=O)c1cncnc1
InChIInChI=1S/C13H11N3O3S/c17-12(18)2-1-9-3-4-20-11(9)7-16-13(19)10-5-14-8-15-6-10/h1-6,8H,7H2,(H,16,19)(H,17,18)/b2-1+
InChIKeyOTHCVAXJERKWIO-OWOJBTEDSA-N
MW289.32 g/mol
LogP1.57
Rot. Bonds5

About (E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 102922646) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is (E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID102922646
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name(E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1CNC(=O)c1cncnc1
InChIInChI=1S/C13H11N3O3S/c17-12(18)2-1-9-3-4-20-11(9)7-16-13(19)10-5-14-8-15-6-10/h1-6,8H,7H2,(H,16,19)(H,17,18)/b2-1+
InChIKeyOTHCVAXJERKWIO-OWOJBTEDSA-N
XLogP1.57
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007290
(E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107183108
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007155
3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918154
(E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 114274286
3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77135081
N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 110850770
3-[2-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918091
3-[2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018568
3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007542
2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 102921362

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid (CID 102922646) is (E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccsc1CNC(=O)c1cncnc1.
What is the InChIKey of (E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is OTHCVAXJERKWIO-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-12(18)2-1-9-3-4-20-11(9)7-16-13(19)10-5-14-8-15-6-10/h1-6,8H,7H2,(H,16,19)(H,17,18)/b2-1+.
What are the key properties of (E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 289.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 102922646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).