ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate

C16H11ClFN3O3S — CID 59519182

IUPACethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)c3ccc(Cl)c(F)c3)nc(N)nc2s1
InChIInChI=1S/C16H11ClFN3O3S/c1-2-24-15(23)11-6-8-12(20-16(19)21-14(8)25-11)13(22)7-3-4-9(17)10(18)5-7/h3-6H,2H2,1H3,(H2,19,20,21)
InChIKeyRUCIKEMPQUGGKT-UHFFFAOYSA-N
MW379.80 g/mol
LogP3.47
Rot. Bonds4

About ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59519182) has the molecular formula C16H11ClFN3O3S and a molecular weight of 379.80 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID59519182
Molecular FormulaC16H11ClFN3O3S
Molecular Weight379.80 g/mol
Exact Mass379.02
IUPAC Nameethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)c3ccc(Cl)c(F)c3)nc(N)nc2s1
InChIInChI=1S/C16H11ClFN3O3S/c1-2-24-15(23)11-6-8-12(20-16(19)21-14(8)25-11)13(22)7-3-4-9(17)10(18)5-7/h3-6H,2H2,1H3,(H2,19,20,21)
InChIKeyRUCIKEMPQUGGKT-UHFFFAOYSA-N
XLogP3.47
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 59519182) is ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(C(=O)c3ccc(Cl)c(F)c3)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RUCIKEMPQUGGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O3S/c1-2-24-15(23)11-6-8-12(20-16(19)21-14(8)25-11)13(22)7-3-4-9(17)10(18)5-7/h3-6H,2H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 379.80 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59519182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).