2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C19H16FN3O3S2 — CID 2052854

IUPAC2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NCc1ccco1
InChIInChI=1S/C19H16FN3O3S2/c20-12-3-5-13(6-4-12)23-18(25)17-15(7-9-27-17)22-19(23)28-11-16(24)21-10-14-2-1-8-26-14/h1-6,8H,7,9-11H2,(H,21,24)
InChIKeyPQSFRDWMKRBQFN-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.02
Rot. Bonds6

About 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 2052854) has the molecular formula C19H16FN3O3S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID2052854
Molecular FormulaC19H16FN3O3S2
Molecular Weight417.49 g/mol
Exact Mass417.06
IUPAC Name2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NCc1ccco1
InChIInChI=1S/C19H16FN3O3S2/c20-12-3-5-13(6-4-12)23-18(25)17-15(7-9-27-17)22-19(23)28-11-16(24)21-10-14-2-1-8-26-14/h1-6,8H,7,9-11H2,(H,21,24)
InChIKeyPQSFRDWMKRBQFN-UHFFFAOYSA-N
XLogP3.02
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 2052854) is 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NCc1ccco1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is PQSFRDWMKRBQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S2/c20-12-3-5-13(6-4-12)23-18(25)17-15(7-9-27-17)22-19(23)28-11-16(24)21-10-14-2-1-8-26-14/h1-6,8H,7,9-11H2,(H,21,24).
What are the key properties of 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 417.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 2052854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).