ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate

C11H9Cl2N3O2S — CID 170553588

IUPACethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cscc1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C11H9Cl2N3O2S/c1-2-18-10(17)6-4-19-5-8(6)15-9-7(12)3-14-11(13)16-9/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyPSHACKKUBIISMU-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.77
Rot. Bonds4

About ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate

ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate (PubChem CID 170553588) has the molecular formula C11H9Cl2N3O2S and a molecular weight of 318.19 g/mol. Its IUPAC name is ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
PubChem CID170553588
Molecular FormulaC11H9Cl2N3O2S
Molecular Weight318.19 g/mol
Exact Mass316.98
IUPAC Nameethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cscc1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C11H9Cl2N3O2S/c1-2-18-10(17)6-4-19-5-8(6)15-9-7(12)3-14-11(13)16-9/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyPSHACKKUBIISMU-UHFFFAOYSA-N
XLogP3.77
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 22061051
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ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate
CID 156776383
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate
CID 156776364
methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 168866713
CID 174042248
CID 174042248
2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid
CID 71501536
3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylthiophene-2-carboxamide
CID 86634004
ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate
CID 171626449
ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate
CID 156572757
ethyl 2-chloro-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 54316935

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate (CID 170553588) is ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate is CCOC(=O)c1cscc1Nc1nc(Cl)ncc1Cl.
What is the InChIKey of ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate?
The InChIKey is PSHACKKUBIISMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2S/c1-2-18-10(17)6-4-19-5-8(6)15-9-7(12)3-14-11(13)16-9/h3-5H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate?
ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate has a molecular weight of 318.19 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 170553588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).