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

C16H12FN3O3S — CID 59519232

IUPACethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)c3ccccc3F)nc(N)nc2s1
InChIInChI=1S/C16H12FN3O3S/c1-2-23-15(22)11-7-9-12(19-16(18)20-14(9)24-11)13(21)8-5-3-4-6-10(8)17/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyJNKYILZJEQVANV-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.82
Rot. Bonds4

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

ethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59519232) has the molecular formula C16H12FN3O3S and a molecular weight of 345.36 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID59519232
Molecular FormulaC16H12FN3O3S
Molecular Weight345.36 g/mol
Exact Mass345.06
IUPAC Nameethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)c3ccccc3F)nc(N)nc2s1
InChIInChI=1S/C16H12FN3O3S/c1-2-23-15(22)11-7-9-12(19-16(18)20-14(9)24-11)13(21)8-5-3-4-6-10(8)17/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyJNKYILZJEQVANV-UHFFFAOYSA-N
XLogP2.82
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-amino-4-(4-chlorophenyl)-2-(methylsulfanyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1034598
Ethyl 5-amino-2-(methylsulfanyl)-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
2-[(4-amino-6-ethyl-6-methyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 2888376
2-[(4-amino-6-propyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3753390
2-[(4-amino-6-ethyl-6-methyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3803834
2-{[4-amino-6-(propan-2-yl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 3836415
Ethyl 5-amino-4-(2-fluorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 9885360
Ethyl 2-amino-4-[2,4-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 11178049
Ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 11291556
Ethyl 2-amino-4-(4-fluorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 11472582
Methyl 2-amino-4-[(4-fluorophenyl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 58990407
Ethyl 2-amino-4-(4-chloro-3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 59519232) is ethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(C(=O)c3ccccc3F)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JNKYILZJEQVANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3S/c1-2-23-15(22)11-7-9-12(19-16(18)20-14(9)24-11)13(21)8-5-3-4-6-10(8)17/h3-7H,2H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 2.82, 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-(2-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59519232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).