3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide

C24H18FN5O2S2 — CID 55338183

IUPAC3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nn2cnc3sc(C)c(-c4ccccc4)c3c2=O)n1-c1ccc(F)cc1
InChIInChI=1S/C24H18FN5O2S2/c1-14-19(15-6-4-3-5-7-15)20-22(34-14)27-13-29(23(20)32)28-21(31)18-12-26-24(33-2)30(18)17-10-8-16(25)9-11-17/h3-13H,1-2H3,(H,28,31)
InChIKeyHTCPVZKGXPOEPL-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.86
Rot. Bonds5

About 3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide

3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 55338183) has the molecular formula C24H18FN5O2S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide
PubChem CID55338183
Molecular FormulaC24H18FN5O2S2
Molecular Weight491.57 g/mol
Exact Mass491.09
IUPAC Name3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nn2cnc3sc(C)c(-c4ccccc4)c3c2=O)n1-c1ccc(F)cc1
InChIInChI=1S/C24H18FN5O2S2/c1-14-19(15-6-4-3-5-7-15)20-22(34-14)27-13-29(23(20)32)28-21(31)18-12-26-24(33-2)30(18)17-10-8-16(25)9-11-17/h3-13H,1-2H3,(H,28,31)
InChIKeyHTCPVZKGXPOEPL-UHFFFAOYSA-N
XLogP4.86
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide (CID 55338183) is 3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)Nn2cnc3sc(C)c(-c4ccccc4)c3c2=O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is HTCPVZKGXPOEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2S2/c1-14-19(15-6-4-3-5-7-15)20-22(34-14)27-13-29(23(20)32)28-21(31)18-12-26-24(33-2)30(18)17-10-8-16(25)9-11-17/h3-13H,1-2H3,(H,28,31).
What are the key properties of 3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide?
3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 55338183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).