ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

C16H13ClFN3O3S — CID 70889024

IUPACethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1Cc2c(nc(N)nc2C(=O)c2ccc(Cl)c(F)c2)S1
InChIInChI=1S/C16H13ClFN3O3S/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/h3-5,11H,2,6H2,1H3,(H2,19,20,21)
InChIKeyAFVRQFFFLUAICZ-UHFFFAOYSA-N
MW381.82 g/mol
LogP2.66
Rot. Bonds4

About ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 70889024) has the molecular formula C16H13ClFN3O3S and a molecular weight of 381.82 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID70889024
Molecular FormulaC16H13ClFN3O3S
Molecular Weight381.82 g/mol
Exact Mass381.04
IUPAC Nameethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1Cc2c(nc(N)nc2C(=O)c2ccc(Cl)c(F)c2)S1
InChIInChI=1S/C16H13ClFN3O3S/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/h3-5,11H,2,6H2,1H3,(H2,19,20,21)
InChIKeyAFVRQFFFLUAICZ-UHFFFAOYSA-N
XLogP2.66
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 52.66
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)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate (CID 70889024) is ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1Cc2c(nc(N)nc2C(=O)c2ccc(Cl)c(F)c2)S1.
What is the InChIKey of ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AFVRQFFFLUAICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3S/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/h3-5,11H,2,6H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 381.82 g/mol, XLogP of 2.66, 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)-5,6-dihydrothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 70889024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).