5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one

C19H18FN3O3S2 — CID 1139851

IUPAC5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C19H18FN3O3S2/c1-22-18(25)16-14(12-2-4-13(20)5-3-12)10-27-17(16)21-19(22)28-11-15(24)23-6-8-26-9-7-23/h2-5,10H,6-9,11H2,1H3
InChIKeyWIUCLKIVNDSYBT-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.75
Rot. Bonds4

About 5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1139851) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID1139851
Molecular FormulaC19H18FN3O3S2
Molecular Weight419.50 g/mol
Exact Mass419.08
IUPAC Name5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C19H18FN3O3S2/c1-22-18(25)16-14(12-2-4-13(20)5-3-12)10-27-17(16)21-19(22)28-11-15(24)23-6-8-26-9-7-23/h2-5,10H,6-9,11H2,1H3
InChIKeyWIUCLKIVNDSYBT-UHFFFAOYSA-N
XLogP2.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one (CID 1139851) is 5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WIUCLKIVNDSYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c1-22-18(25)16-14(12-2-4-13(20)5-3-12)10-27-17(16)21-19(22)28-11-15(24)23-6-8-26-9-7-23/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 419.50 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1139851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).