[2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate

C15H11N3O2S — CID 154635114

IUPAC[2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccccc1Nc1ncccn1)c1cccs1
InChIInChI=1S/C15H11N3O2S/c19-14(13-7-3-10-21-13)20-12-6-2-1-5-11(12)18-15-16-8-4-9-17-15/h1-10H,(H,16,17,18)
InChIKeyGMWWGBDDCWXLRE-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.50
Rot. Bonds4

About [2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate

[2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate (PubChem CID 154635114) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is [2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate
PubChem CID154635114
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name[2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccccc1Nc1ncccn1)c1cccs1
InChIInChI=1S/C15H11N3O2S/c19-14(13-7-3-10-21-13)20-12-6-2-1-5-11(12)18-15-16-8-4-9-17-15/h1-10H,(H,16,17,18)
InChIKeyGMWWGBDDCWXLRE-UHFFFAOYSA-N
XLogP3.50
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hydron;quinolin-8-yl thiophene-2-carboxylate;chloride
CID 652773
(2-phenylphenyl) thiophene-2-carboxylate
CID 922979
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
N-[2-(2-fluorophenoxy)-3-pyridinyl]thiophene-2-carboxamide
CID 155912342
(3-hydroxyphenyl) thiophene-2-carboxylate
CID 91704925
CID 172994739
CID 172994739
[2-(2-phenoxyethoxycarbonyl)phenyl] thiophene-2-carboxylate
CID 17138532
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
(2-methylquinolin-8-yl) thiophene-2-carboxylate
CID 2858152
[bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate
CID 174963457
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
1-N-pyrimidin-2-yl-2-N-(1,3-thiazol-2-yl)benzene-1,2-diamine
CID 123214519

Frequently Asked Questions

What is the IUPAC name of [2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate (CID 154635114) is [2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate is O=C(Oc1ccccc1Nc1ncccn1)c1cccs1.
What is the InChIKey of [2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate?
The InChIKey is GMWWGBDDCWXLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-14(13-7-3-10-21-13)20-12-6-2-1-5-11(12)18-15-16-8-4-9-17-15/h1-10H,(H,16,17,18).
What are the key properties of [2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate?
[2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate has a molecular weight of 297.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyrimidin-2-ylamino)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 154635114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).