[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H18FN3O4S — CID 7625118

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)OCC(=O)NCCc3ccc(F)cc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H18FN3O4S/c1-10-15-17(25)22-11(2)23-18(15)28-16(10)19(26)27-9-14(24)21-8-7-12-3-5-13(20)6-4-12/h3-6H,7-9H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyTVSFTBBXKGNWTA-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.26
Rot. Bonds6

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7625118) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID7625118
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)OCC(=O)NCCc3ccc(F)cc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H18FN3O4S/c1-10-15-17(25)22-11(2)23-18(15)28-16(10)19(26)27-9-14(24)21-8-7-12-3-5-13(20)6-4-12/h3-6H,7-9H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyTVSFTBBXKGNWTA-UHFFFAOYSA-N
XLogP2.26
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 7625118) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1nc2sc(C(=O)OCC(=O)NCCc3ccc(F)cc3)c(C)c2c(=O)[nH]1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is TVSFTBBXKGNWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-10-15-17(25)22-11(2)23-18(15)28-16(10)19(26)27-9-14(24)21-8-7-12-3-5-13(20)6-4-12/h3-6H,7-9H2,1-2H3,(H,21,24)(H,22,23,25).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7625118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).