4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

C23H15BrN4O4S2 — CID 4184357

IUPAC4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H15BrN4O4S2/c24-15-5-6-18-25-16(9-19(29)27(18)11-15)12-34-23-26-17-7-8-33-20(17)21(30)28(23)10-13-1-3-14(4-2-13)22(31)32/h1-9,11H,10,12H2,(H,31,32)
InChIKeyNFIQMJLFMHXQNI-UHFFFAOYSA-N
MW555.44 g/mol
LogP4.27
Rot. Bonds6

About 4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 4184357) has the molecular formula C23H15BrN4O4S2 and a molecular weight of 555.44 g/mol. Its IUPAC name is 4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID4184357
Molecular FormulaC23H15BrN4O4S2
Molecular Weight555.44 g/mol
Exact Mass553.97
IUPAC Name4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H15BrN4O4S2/c24-15-5-6-18-25-16(9-19(29)27(18)11-15)12-34-23-26-17-7-8-33-20(17)21(30)28(23)10-13-1-3-14(4-2-13)22(31)32/h1-9,11H,10,12H2,(H,31,32)
InChIKeyNFIQMJLFMHXQNI-UHFFFAOYSA-N
XLogP4.27
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (CID 4184357) is 4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is NFIQMJLFMHXQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O4S2/c24-15-5-6-18-25-16(9-19(29)27(18)11-15)12-34-23-26-17-7-8-33-20(17)21(30)28(23)10-13-1-3-14(4-2-13)22(31)32/h1-9,11H,10,12H2,(H,31,32).
What are the key properties of 4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 555.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4184357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).