[3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate

C19H17N3O2S — CID 123150914

IUPAC[3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate
SMILESCC=c1ncnc(Nc2cccc(OC(=O)c3cccs3)c2)c1=CC
InChIInChI=1S/C19H17N3O2S/c1-3-15-16(4-2)20-12-21-18(15)22-13-7-5-8-14(11-13)24-19(23)17-9-6-10-25-17/h3-12H,1-2H3,(H,20,21,22)
InChIKeyPMTFCYODHARQRW-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.10
Rot. Bonds4

About [3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate

[3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate (PubChem CID 123150914) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is [3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate
PubChem CID123150914
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name[3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate
SMILESCC=c1ncnc(Nc2cccc(OC(=O)c3cccs3)c2)c1=CC
InChIInChI=1S/C19H17N3O2S/c1-3-15-16(4-2)20-12-21-18(15)22-13-7-5-8-14(11-13)24-19(23)17-9-6-10-25-17/h3-12H,1-2H3,(H,20,21,22)
InChIKeyPMTFCYODHARQRW-UHFFFAOYSA-N
XLogP3.10
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.10
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

ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate
CID 9150273
(3-hydroxyphenyl) thiophene-2-carboxylate
CID 91704925
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(3-ethynylphenyl) thiophene-2-carboxylate
CID 91802014
[3-[[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1316119
[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate
CID 92703241
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
[3-[(Z)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 28628603
[3-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5453726
N-[6-(3-methoxyanilino)-3-pyridinyl]thiophene-2-carboxamide
CID 113019386
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
N-[6-(3-methoxyanilino)pyridazin-3-yl]thiophene-2-carboxamide
CID 113048189

Frequently Asked Questions

What is the IUPAC name of [3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate (CID 123150914) is [3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate is CC=c1ncnc(Nc2cccc(OC(=O)c3cccs3)c2)c1=CC.
What is the InChIKey of [3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate?
The InChIKey is PMTFCYODHARQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-3-15-16(4-2)20-12-21-18(15)22-13-7-5-8-14(11-13)24-19(23)17-9-6-10-25-17/h3-12H,1-2H3,(H,20,21,22).
What are the key properties of [3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate?
[3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5,6-di(ethylidene)pyrimidin-4-yl]amino]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 123150914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).