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

C18H16FN3O4S — CID 7625120

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)OCC(=O)NCc3ccc(F)cc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H16FN3O4S/c1-9-14-16(24)21-10(2)22-17(14)27-15(9)18(25)26-8-13(23)20-7-11-3-5-12(19)6-4-11/h3-6H,7-8H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyQFBPQJVKNRSDBH-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.21
Rot. Bonds5

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7625120) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID7625120
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)OCC(=O)NCc3ccc(F)cc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H16FN3O4S/c1-9-14-16(24)21-10(2)22-17(14)27-15(9)18(25)26-8-13(23)20-7-11-3-5-12(19)6-4-11/h3-6H,7-8H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyQFBPQJVKNRSDBH-UHFFFAOYSA-N
XLogP2.21
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 7625120) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1nc2sc(C(=O)OCC(=O)NCc3ccc(F)cc3)c(C)c2c(=O)[nH]1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QFBPQJVKNRSDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-9-14-16(24)21-10(2)22-17(14)27-15(9)18(25)26-8-13(23)20-7-11-3-5-12(19)6-4-11/h3-6H,7-8H2,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7625120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).