7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H13FN4OS3 — CID 42988983

IUPAC7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3ncnc4scc(-c5ccc(F)cc5)c34)cc(=O)n12
InChIInChI=1S/C20H13FN4OS3/c1-11-7-29-20-24-14(6-16(26)25(11)20)8-27-18-17-15(9-28-19(17)23-10-22-18)12-2-4-13(21)5-3-12/h2-7,9-10H,8H2,1H3
InChIKeyWZECZHDXLOPPOX-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.17
Rot. Bonds4

About 7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42988983) has the molecular formula C20H13FN4OS3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42988983
Molecular FormulaC20H13FN4OS3
Molecular Weight440.55 g/mol
Exact Mass440.02
IUPAC Name7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3ncnc4scc(-c5ccc(F)cc5)c34)cc(=O)n12
InChIInChI=1S/C20H13FN4OS3/c1-11-7-29-20-24-14(6-16(26)25(11)20)8-27-18-17-15(9-28-19(17)23-10-22-18)12-2-4-13(21)5-3-12/h2-7,9-10H,8H2,1H3
InChIKeyWZECZHDXLOPPOX-UHFFFAOYSA-N
XLogP5.17
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42988983) is 7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CSc3ncnc4scc(-c5ccc(F)cc5)c34)cc(=O)n12.
What is the InChIKey of 7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WZECZHDXLOPPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4OS3/c1-11-7-29-20-24-14(6-16(26)25(11)20)8-27-18-17-15(9-28-19(17)23-10-22-18)12-2-4-13(21)5-3-12/h2-7,9-10H,8H2,1H3.
What are the key properties of 7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 440.55 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42988983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).