ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate

C17H14FN3O2S — CID 59519221

IUPACethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESC=C(c1ccc(F)cc1)c1nc(N)nc2sc(C(=O)OCC)cc12
InChIInChI=1S/C17H14FN3O2S/c1-3-23-16(22)13-8-12-14(20-17(19)21-15(12)24-13)9(2)10-4-6-11(18)7-5-10/h4-8H,2-3H2,1H3,(H2,19,20,21)
InChIKeyWOGSXOKKTUBHPY-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.65
Rot. Bonds4

About ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59519221) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID59519221
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Nameethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESC=C(c1ccc(F)cc1)c1nc(N)nc2sc(C(=O)OCC)cc12
InChIInChI=1S/C17H14FN3O2S/c1-3-23-16(22)13-8-12-14(20-17(19)21-15(12)24-13)9(2)10-4-6-11(18)7-5-10/h4-8H,2-3H2,1H3,(H2,19,20,21)
InChIKeyWOGSXOKKTUBHPY-UHFFFAOYSA-N
XLogP3.65
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 6-amino-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
CID 25190907
Methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
CID 2453988
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
Methylethyl 4-{2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetylam ino}benzoate
CID 1152409
Ethyl 4-[(4-fluorophenyl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4435403
Ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4080136
Tert-butyl 5-amino-4-(3-methoxyphenyl)-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxylate
CID 11618319
Ethyl 4-[(4-fluorophenyl)amino]-5-methylthieno[2,3-D]pyrimidine-6-carboxylate hydrochloride
CID 709073
Ethyl 4-[(4-fluorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963426
Ethyl 5-amino-4-(3-methoxyphenyl)-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxylate
CID 11703514
4-[(2-Methyl-6-phenylthiopheno[3,2-e]pyrimidin-4-yl)amino]benzoic acid
CID 1191480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 59519221) is ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate is C=C(c1ccc(F)cc1)c1nc(N)nc2sc(C(=O)OCC)cc12.
What is the InChIKey of ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WOGSXOKKTUBHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-3-23-16(22)13-8-12-14(20-17(19)21-15(12)24-13)9(2)10-4-6-11(18)7-5-10/h4-8H,2-3H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[1-(4-fluorophenyl)ethenyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59519221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).